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  • 1.
    Ahmed, Taha
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Structural Chemistry.
    Edvinsson, Tomas
    Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Materials Science and Engineering, Solid State Physics.
    Optical Quantum Confinement in Ultrasmall ZnO and the Effect of Size on Their Photocatalytic Activity2020In: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 124, no 11, p. 6395-6404Article in journal (Refereed)
    Abstract [en]

    Zinc oxide is a well-known metal oxide semiconductor with a wide direct band gap that offers a promising alternative to titanium oxide in photocatalytic applications. ZnO is studied here as quantum dots (QDs) in colloidal suspensions, where ultrasmall nanoparticles of ZnO show optical quantum confinement with a band gap opening for particles below 9 nm in diameter from the shift of the band edge energies. The optical properties of growing ZnO QDs are determined with Tauc analysis, and a system of QDs for the treatment and degradation of distributed threats is analyzed using an organic probe molecule, methylene blue, whose UV/vis spectrum is analyzed in some detail. The effect of optical properties of the QDs and the kinetics of dye degradation are quantified for low-dimensional ZnO materials in the range of 3-8 nm and show a substantial increase in photocatalytic activity compared to larger ZnO particles. This is attributed to a combined effect from the increased surface area as well as a quantum confinement effect that goes beyond the increased surface area. The results show a significantly higher photocatalytic activity for the QDs between 3 and 6 nm with a complete decolorization of the organic probe molecule, while QDs from 6 nm and upward in diameter show signs of competing reduction reactions. Our study shows that ultrasmall ZnO particles have a reactivity beyond that which is expected because of their increased surface area and also demonstrates size-dependent reaction pathways, which introduces the possibility for size-selective catalysis.

  • 2.
    Ahmed, Taha
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Structural Chemistry.
    Thyr, Jakob
    Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Materials Science and Engineering, Solid State Physics.
    Naim Katea, Sarmad
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Inorganic Chemistry.
    Westin, Gunnar
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Inorganic Chemistry.
    Edvinsson, Tomas
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Inorganic Chemistry. Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Materials Science and Engineering, Solid State Physics. Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Structural Chemistry.
    Phonon–phonon and electron–phonon coupling in nano-dimensional ZnOManuscript (preprint) (Other academic)
    Abstract [en]

    Thermal losses through vibrational coupling are critical bottlenecks limiting several materials classes from reaching their full potential. Altering the phonon–phonon and electron–phonon coupling by controlled suppression of vibrational degrees of freedom through low-dimensionality are promising but still largely unexplored approaches. Here we report a detailed study of the first- and second-order Raman processes as a function of size for low-dimensional ZnO. Wurtzite ZnO nanoparticles were synthesised into 3D frameworks of ZnO crystallites, with tailored crystallite diameters from 10 nm to 150 nm and characterised by electron microscopy, X-ray diffraction and non-resonant and resonant Raman spectroscopy.

    We present a short derivation of how resonance Raman and the relation between the longitudinal optical (LO) phonons can be utilised to quantify the electron–phonon coupling, its merits, and limitations. Theoretical Raman response using density functional theory is corroborating the experimental data in assigning first- and second-order Raman modes. The Lyddane-Sachs-Teller equation was applied to the measured LO–TO split and revealed no change in the ratio between the static and high-frequency dielectric constant with changing ZnO dimension from 10 nm to 150 nm. The second-order Raman revealed a phonon–phonon coupling that generally increased with particle size and markedly so for differential modes. Resonance Raman showed the fundamental LO mode and the 2nd, 3rd, and 4th overtones. The intensity relation between the fundamental LO mode and its overtones enabled the extraction of the change in electron–phonon coupling via the Huang-Rhys parameter as a function of particle size, which showed an increase with particle size.

  • 3.
    Almquist, Martin
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Mathematics and Computer Science, Department of Information Technology, Division of Scientific Computing. Uppsala University, Disciplinary Domain of Science and Technology, Mathematics and Computer Science, Department of Information Technology, Numerical Analysis.
    Mattsson, Ken
    Uppsala University, Disciplinary Domain of Science and Technology, Mathematics and Computer Science, Department of Information Technology, Division of Scientific Computing. Uppsala University, Disciplinary Domain of Science and Technology, Mathematics and Computer Science, Department of Information Technology, Numerical Analysis.
    Edvinsson, Tomas
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Inorganic Chemistry.
    High-fidelity numerical solution of the time-dependent Dirac equation2014In: Journal of Computational Physics, ISSN 0021-9991, E-ISSN 1090-2716, Vol. 262, p. 86-103Article in journal (Refereed)
  • 4.
    Almquist, Martin
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Mathematics and Computer Science, Department of Information Technology, Division of Scientific Computing. Uppsala University, Disciplinary Domain of Science and Technology, Mathematics and Computer Science, Department of Information Technology, Numerical Analysis.
    Mattsson, Ken
    Uppsala University, Disciplinary Domain of Science and Technology, Mathematics and Computer Science, Department of Information Technology, Division of Scientific Computing. Uppsala University, Disciplinary Domain of Science and Technology, Mathematics and Computer Science, Department of Information Technology, Numerical Analysis.
    Edvinsson, Tomas
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Inorganic Chemistry.
    Stable and accurate simulation of phenomena in relativistic quantum mechanics2013In: Proc. 11th International Conference on Mathematical and Numerical Aspects of Waves, Tunisia: ENIT , 2013, p. 213-214Conference paper (Other academic)
  • 5.
    Al-Tikriti, Yassir
    et al.
    Uppsala University, Disciplinary Domain of Medicine and Pharmacy, Faculty of Pharmacy, Department of Medicinal Chemistry.
    Edvinsson, Tomas
    Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Materials Science and Engineering, Solid State Physics.
    Hansson, Per
    Uppsala University, Disciplinary Domain of Medicine and Pharmacy, Faculty of Pharmacy, Department of Medicinal Chemistry.
    Elastic forces give rise to unusual phase transformations in polyelectrolyte gels: A Raman microscopy studyManuscript (preprint) (Other academic)
  • 6.
    Amft, Martin
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Edvinsson, Tomas
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Materials Chemistry, Inorganic Chemistry.
    Skorodumova, Natalia V.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Thermally Excited Vibrations in Copper, Silver, and Gold Trimers and Enhanced Binding of COManuscript (preprint) (Other academic)
  • 7.
    Anaraki, Elham Halvani
    et al.
    Ecole Polytech Fed Lausanne, Inst Chem Sci & Engn, Lab Photomol Sci, CH-1015 Lausanne, Switzerland;Isfahan Univ Technol, Dept Mat Engn, Esfahan 8415683111, Iran.
    Kermanpur, Ahmad
    Isfahan Univ Technol, Dept Mat Engn, Esfahan 8415683111, Iran.
    Mayer, Matthew T.
    Ecole Polytech Fed Lausanne, Lab Photon & Interfaces, Inst Chem Sci & Engn, CH-1015 Lausanne, Switzerland;Helmholtz Zentrum Berlin, Young Investigator Grp Electrochem Convers CO2, Hahn Meitner Pl 1, D-14109 Berlin, Germany.
    Steier, Ludmilla
    Ecole Polytech Fed Lausanne, Lab Photon & Interfaces, Inst Chem Sci & Engn, CH-1015 Lausanne, Switzerland;Imperial Coll London, Dept Chem, London SW7 2AZ, England.
    Ahmed, Taha
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Structural Chemistry.
    Turren-Cruz, Silver-Hamill
    Ecole Polytech Fed Lausanne, Inst Chem Sci & Engn, Lab Photomol Sci, CH-1015 Lausanne, Switzerland.
    Seo, Jiyoun
    Ecole Polytech Fed Lausanne, Lab Photon & Interfaces, Inst Chem Sci & Engn, CH-1015 Lausanne, Switzerland.
    Luo, Jingshan
    Ecole Polytech Fed Lausanne, Lab Photon & Interfaces, Inst Chem Sci & Engn, CH-1015 Lausanne, Switzerland.
    Zakeeruddin, Shaik Mohammad
    Ecole Polytech Fed Lausanne, Inst Chem Sci & Engn, Lab Photomol Sci, CH-1015 Lausanne, Switzerland;Ecole Polytech Fed Lausanne, Lab Photon & Interfaces, Inst Chem Sci & Engn, CH-1015 Lausanne, Switzerland.
    Tress, Wolfgang Richard
    Ecole Polytech Fed Lausanne, Inst Chem Sci & Engn, Lab Photomol Sci, CH-1015 Lausanne, Switzerland;Ecole Polytech Fed Lausanne, Lab Photon & Interfaces, Inst Chem Sci & Engn, CH-1015 Lausanne, Switzerland.
    Edvinsson, Tomas
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Structural Chemistry.
    Graetzel, Michael
    Ecole Polytech Fed Lausanne, Lab Photon & Interfaces, Inst Chem Sci & Engn, CH-1015 Lausanne, Switzerland.
    Hagfeldt, Anders
    Ecole Polytech Fed Lausanne, Inst Chem Sci & Engn, Lab Photomol Sci, CH-1015 Lausanne, Switzerland.
    Correa-Baena, Juan-Pablo
    Ecole Polytech Fed Lausanne, Inst Chem Sci & Engn, Lab Photomol Sci, CH-1015 Lausanne, Switzerland;MIT, Dept Mech Engn, 77 Massachusetts Ave, Cambridge, MA 02139 USA.
    Low-Temperature Nb-Doped SnO2 Electron-Selective Contact Yields over 20% Efficiency in Planar Perovskite Solar Cells2018In: ACS Energy Letters, E-ISSN 2380-8195, Vol. 3, no 4, p. 773-778Article in journal (Refereed)
    Abstract [en]

    Low-temperature planar organic inorganic lead halide perovskite solar cells have been at the center of attraction as power conversion efficiencies go beyond 20%. Here, we investigate Nb doping of SnO2 deposited by a low-cost, scalable chemical bath deposition (CBD) method. We study the effects of doping on compositional, structural, morphological, and device performance when these layers are employed as electron-selective layers (ESLs) in planar-structured PSCs. We use doping concentrations of 0, 1, 5, and 10 mol % Nb to Sn in solution. The ESLs were characterized by X-ray diffraction, X-ray photoelectron spectroscopy, scanning electron microscopy, atomic force microscopy, and ultraviolet visible spectroscopy. ESLs with an optimum 5 mol % Nb doping yielded, on average, an improvement of all the device photovoltaic parameters with a champion power conversion efficiency of 20.5% (20.1% stabilized).

  • 8.
    Araujo, Rafael B.
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Materials Science and Engineering, Solid State Physics.
    Bayrak Pehlivan, Ilknur
    Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Materials Science and Engineering, Solid State Physics.
    Edvinsson, Tomas
    Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Materials Science and Engineering, Solid State Physics.
    High-entropy alloy catalysts: Fundamental aspects, promises towards electrochemical NH3 production, and lessons to learn from deep neural networks2023In: Nano Energy, ISSN 2211-2855, E-ISSN 2211-3282, Vol. 105, article id 108027Article in journal (Refereed)
    Abstract [en]

    A computational approach to judiciously predict high-entropy alloys (HEAs) as an efficient and sustainable material class for the electrochemical reduction of nitrogen is here presented. The approach employs density functional theory (DFT), adsorption energies of N atoms and N2 molecules as descriptors of the catalytic activity and deep neural networks. A probabilistic approach to quantifying the activity of HEA catalysts for nitrogen reduction reaction (NRR) is described, where catalyst elements and concentration are optimized to increase the probability of specific atomic arrangements on the surfaces. The approach provides key features for the effective filtering of HEA candidates without the need for time-consuming calculations. The relationships between activity and selectivity, which correlate with the averaged valence electron concentration and averaged electronegativity of the reference HEA catalyst, are analyzed in terms of sufficient interaction for sustained reactions and, at the same time, for the release of the active site. As a result, a complete list of 3000 HEAs consisting of quinary components of the elements Mo, Cr, Mn, Fe, Co, Ni, Cu, and Zn are reported together with their metrics to rank them from the most likely to the least likely active catalysts for NRR in gas diffusion electrodes, or for the case where non-aqueous electrolytes are utilized to suppress the competing hydrogen evolution reaction. Moreover, the energetic landscape of the electrochemical NRR transformations are computed and compared to the case of Fe. The study also analyses and discusses how the results would translate to liquid-solid reactions in aqueous electrochemical cells, further affected by changes in properties upon hydroxylation, oxygen, hydrogen, and water coverages.

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  • 9.
    Araujo, Rafael
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory. Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Materials Science and Engineering, Solid State Physics. Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström.
    Edvinsson, Tomas
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Inorganic Chemistry. Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Materials Science and Engineering, Solid State Physics. Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Structural Chemistry.
    N-2 adsorption on high-entropy alloy surfaces: unveiling the role of local environments2023In: Journal of Materials Chemistry A, ISSN 2050-7488, E-ISSN 2050-7496, Vol. 11, no 24, p. 12973-12983Article in journal (Refereed)
    Abstract [en]

    Developing highly active catalysts to electrochemically reduce N-2 to NH3 under ambient conditions is challenging but bears the promise of using ammonia as a potential energy vector in sustainable energy technology. One of the scientific challenges concerns the inertness of N-2 emanating from the highly stable triple bonds and the lack of dipole moments, making N-2 fixation on catalytic surfaces difficult. Another critical challenge is that electrons are more prone to reduce hydrogen than N-2 at the surface, forming a scaling relationship where the reduction ability of the catalyst most often benefits hydrogen reduction instead of nitrogen reduction. Here we show that high-entropy alloys (HEA) - a new class of catalysts with vast compositional and structural possibilities, can enhance N-2 fixation. More specifically, we investigate the role of the local environment in the first and second solvation shell of the adsorbing elements in the bond strength between the dinitrogen molecules and the HEA surfaces. Density functional theory using a Bayesian error estimation functional and vdW interactions is employed to clarify the properties dictating the local bonding. The results show that although the main property calibrating the N-2 bond strength is the d-band centers of the adsorbing elements, the value of the d-band centers of the adsorbing elements is further regulated by their local environment, mainly from the elements in the first solvation shell due to electron donor-acceptor interactions. Therefore, there exists a first solvation shell effect of the adsorbing elements on the bond strength between N-2 molecules and the surface of HEAs. The results show that apart from the direct active site, the indirect relation adds further modulation abilities where the local interactions with a breath of metallic elements could be used in HEAs to engineer specific surface environments. This is utilized here to form a strategy for delivering higher bond strength with the N-2 molecules, mitigating the fixation issue. The analysis is corroborated by correlation analysis of the properties affecting the interaction, thus forming a solid framework of the model, easily extendable to other chemical reactions and surface interaction problems.

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  • 10.
    Araujo, Rafael
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Materials Science and Engineering, Solid State Physics.
    Edvinsson, Tomas
    Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Materials Science and Engineering, Solid State Physics. Newcastle Univ, Sch Nat & Environm Sci, Energy Mat Lab, Newcastle Upon Tyne NE1 7RU, England..
    Supervised AI and Deep Neural Networks to Evaluate High-Entropy Alloys as Reduction Catalysts in Aqueous Environments2024In: ACS Catalysis, E-ISSN 2155-5435, Vol. 14, no 6, p. 3742-3755Article in journal (Refereed)
    Abstract [en]

    Competitive surface adsorption energies on catalytic surfaces constitute a fundamental aspect of modeling electrochemical reactions in aqueous environments. The conventional approach to this task relies on applying density functional theory, albeit with computationally intensive demands, particularly when dealing with intricate surfaces. In this study, we present a methodological exposition of quantifying competitive relationships within complex systems. Our methodology leverages quantum-mechanical-guided deep neural networks, deployed in the investigation of quinary high-entropy alloys composed of Mo-Cr-Mn-Fe-Co-Ni-Cu-Zn. These alloys are under examination as prospective electrocatalysts, facilitating the electrochemical synthesis of ammonia in aqueous media. Even in the most favorable scenario for nitrogen fixation identified in this study, at the transition from O and OH coverage to surface hydrogenation, the probability of N2 coverage remains low. This underscores the fact that catalyst optimization alone is insufficient for achieving efficient nitrogen reduction. In particular, these insights illuminate that system consideration with oxygen- and hydrogen-repelling approaches or high-pressure solutions would be necessary for improved nitrogen reduction within an aqueous environment.

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  • 11.
    Ardo, Shane
    et al.
    Univ Calif Irvine, Dept Chem, Irvine, CA 92697 USA;Univ Calif Irvine, Dept Chem Engn & Mat Sci, Irvine, CA 92697 USA;US DOE, Off Energy Efficiency & Renewable Energy EERE, Fuel Cell Technol Off, EE-3F,1000 Independence Ave SW, Washington, DC 20585 USA.
    Rivas, David Fernandez
    Univ Twente, MESA Inst Nanotechnol, Mesoscale Chem Syst Grp, Enschede, Netherlands.
    Modestino, Miguel A.
    NYU, Dept Chem & Biomol Engn, Brooklyn, NY 11201 USA.
    Greiving, Verena Schulze
    Univ Twente, Dept Sci Technol & Policy Studies, Enschede, Netherlands.
    Abdi, Fatwa F.
    Helmholtz Zentrum Berlin Mat & Energie GmbH, Inst Solar Fuels, Berlin, Germany.
    Llado, Esther Alarcon
    Amolf Inst, Ctr Nanophoton, Amsterdam, Netherlands.
    Artero, Vincent
    Univ Grenoble Alpes, CNRS, CEA, Lab Chim & Biol Metaux, Grenoble, France.
    Ayers, Katherine
    Proton OnSite, Wallingford, CT 06492 USA.
    Battaglia, Corsin
    Empa, Swiss Fed Labs Mat Sci & Technol, Dubendorf, Switzerland.
    Becker, Jan-Philipp
    Forschungszentrum Julich, IEK Photovolta 5, Julich, Germany.
    Bederak, Dmytro
    Univ Groningen, Zernike Inst Adv Mat, Nijenborgh 4, NL-9747 AG Groningen, Netherlands.
    Berger, Alan
    Air Prod & Chem Inc, Allentown, PA 18195 USA.
    Buda, Francesco
    Leiden Univ, Leiden Inst Chem, Leiden, Netherlands.
    Chinello, Enrico
    Ecole Polytech Fed Lausanne, LAPD, Lausanne, Switzerland.
    Dam, Bernard
    Delft Univ Technol, MECS, Dept Chem Engn, Maasweg 9, NL-2629 HZ Delft, Netherlands.
    Di Palma, Valerio
    Eindhoven Univ Technol, Dept Appl Phys, Eindhoven, Netherlands.
    Edvinsson, Tomas
    Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Solid State Physics.
    Fujii, Katsushi
    Univ Kitakyushu, Inst Environm Sci & Technol, Wakamatsu Ku, Kitakyushu, Fukuoka, Japan.
    Gardeniers, Han
    Univ Twente, MESA Inst Nanotechnol, Mesoscale Chem Syst Grp, Enschede, Netherlands.
    Geerlings, Hans
    Delft Univ Technol, MECS, Dept Chem Engn, Maasweg 9, NL-2629 HZ Delft, Netherlands.
    Hashemi, S. Mohammad H.
    Ecole Polytech Fed Lausanne, Opt Lab LO, Lausanne, Switzerland.
    Haussener, Sophia
    Ecole Polytech Fed Lausanne, LRESE, Lausanne, Switzerland.
    Houle, Frances
    Lawrence Berkeley Natl Lab, Joint Ctr Artificial Photosynthesis & Chem Sci Di, Berkeley, CA 94720 USA.
    Huskens, Jurriaan
    Univ Twente, MESA Inst Nanotechnol, Mol Nanofabricat Grp, Enschede, Netherlands.
    James, Brian D.
    Strateg Anal Inc, Arlington, VA 22203 USA.
    Konrad, Kornelia
    Univ Twente, Dept Sci Technol & Policy Studies, Enschede, Netherlands.
    Kudo, Akihiko
    Tokyo Univ Sci, Fac Sci, Dept Appl Chem, Tokyo 1628601, Japan.
    Kunturu, Pramod Patil
    Univ Twente, MESA Inst Nanotechnol, Mol Nanofabricat Grp, Enschede, Netherlands.
    Lohse, Detlef
    Univ Twente, MESA Inst Nanotechnol, Phys Fluids Grp, Enschede, Netherlands.
    Mei, Bastian
    Univ Twente, MESA Inst Nanotechnol, Photocatalyt Synth Grp, Enschede, Netherlands.
    Miller, Eric L.
    Moore, Gary F.
    Arizona State Univ, Sch Mol Sci, Biodesign Ctr Appl Struct Discovery CASD, Tempe, AZ 85287 USA.
    Muller, Jiri
    Inst Energiteknikk, Kjeller, Norway.
    Orchard, Katherine L.
    Univ Cambridge, Dept Chem, Cambridge, England.
    Rosser, Timothy E.
    Univ Cambridge, Dept Chem, Cambridge, England.
    Saadi, Fadl H.
    CALTECH, Div Engn & Appl Sci, Pasadena, CA 91125 USA.
    Schuttauf, Jan-Willem
    Swiss Ctr Elect & Microtechnol CSEM, PV Ctr, Neuchatel, Switzerland.
    Seger, Brian
    Tech Univ Denmark DTU, Dept Phys, Lyngby, Denmark.
    Sheehan, Stafford W.
    Catalyt Innovat, Fall River, MA 02723 USA.
    Smith, Wilson A.
    Delft Univ Technol, MECS, Dept Chem Engn, Maasweg 9, NL-2629 HZ Delft, Netherlands.
    Spurgeon, Joshua
    Univ Louisville, Conn Ctr Renewable Energy Res, Louisville, KY 40292 USA.
    Tang, Maureen H.
    Drexel Univ, Chem & Biol Engn, Philadelphia, PA 19104 USA.
    van de Krol, Roel
    Helmholtz Zentrum Berlin Mat & Energie GmbH, Inst Solar Fuels, Berlin, Germany.
    Vesborg, Peter C. K.
    Tech Univ Denmark DTU, Dept Phys, Lyngby, Denmark.
    Westerik, Pieter
    Univ Twente, MESA Inst Nanotechnol, Mesoscale Chem Syst Grp, Enschede, Netherlands.
    Pathways to electrochemical solar-hydrogen technologies2018In: Energy & Environmental Science, ISSN 1754-5692, E-ISSN 1754-5706, Vol. 11, no 10, p. 2768-2783Article, review/survey (Refereed)
    Abstract [en]

    Solar-powered electrochemical production of hydrogen through water electrolysis is an active and important research endeavor. However, technologies and roadmaps for implementation of this process do not exist. In this perspective paper, we describe potential pathways for solar-hydrogen technologies into the marketplace in the form of photoelectrochemical or photovoltaic-driven electrolysis devices and systems. We detail technical approaches for device and system architectures, economic drivers, societal perceptions, political impacts, technological challenges, and research opportunities. Implementation scenarios are broken down into short-term and long-term markets, and a specific technology roadmap is defined. In the short term, the only plausible economical option will be photovoltaic-driven electrolysis systems for niche applications. In the long term, electrochemical solar-hydrogen technologies could be deployed more broadly in energy markets but will require advances in the technology, significant cost reductions, and/ or policy changes. Ultimately, a transition to a society that significantly relies on solar-hydrogen technologies will benefit from continued creativity and influence from the scientific community.

  • 12. Arteca, G A
    et al.
    Edvinsson, T
    Elvingson, C
    Compaction of grafted wormlike chains under variable confinement2001In: Physical Chemistry, Chemical Physics - PCCP, ISSN 1463-9076, E-ISSN 1463-9084, Vol. 3, no 17, p. 3737-3741Article in journal (Refereed)
  • 13.
    Arteca, GA
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Physical Chemistry.
    Edvinsson, T
    Elvingson, C
    Compaction of grafted wormlike chains under variable confinement2001In: PHYSICAL CHEMISTRY CHEMICAL PHYSICS, ISSN 1463-9076, Vol. 3, no 17, p. 3737-3741Article in journal (Refereed)
    Abstract [en]

    We study the mean molecular shape features for a model of wormlike chains with variable persistence length and nonbonded pair interactions. The chains are modelled as end-grafted and confined within an infinite slab with variable thickness. By using two i

  • 14.
    Atak, Gamze
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Materials Science and Engineering, Solid State Physics. Hacettepe University, Department of Physics Engineering, 06800 Beytepe, Ankara, Turkey.
    Bayrak Pehlivan, Ilknur
    Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Materials Science and Engineering, Solid State Physics.
    Montero Amenedo, José
    Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Materials Science and Engineering, Solid State Physics.
    Primetzhofer, Daniel
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Applied Nuclear Physics.
    Edvinsson, Tomas
    Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Materials Science and Engineering, Solid State Physics.
    Granqvist, Claes Göran
    Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Materials Science and Engineering, Solid State Physics.
    Niklasson, Gunnar
    Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Materials Science and Engineering, Solid State Physics.
    Nitrogen doped W oxide films for electrochromic applications2019In: EMRS Spring Meeting 2019, 2019Conference paper (Refereed)
    Abstract [en]

    Electrochromic (EC) materials are able to change their optical properties such as transmission, absorption and reflection reversibly by application of an external voltage. EC metal oxides are divided into two groups: cathodic (coloring under ion insertion) and anodic (coloring under ion extraction). W oxide is a well-known cathodic EC material and its color changes from transparent to dark blue when ions are inserted.

    A desirable electrochromic material must have and maintain a high optical modulation, high coloration efficiency, fast coloration/bleaching switching kinetics and a stable charge/ discharge reversibility.  In this study, W oxide films with different nitrogen levels were deposited by using reactive DC sputtering onto glass and ITO coated glass in Ar+O2+N2 atmosphere. For all films, the total gas pressure was set to 4.0 Pa, the Ar flow rate was kept at 50 ml/min, and the O2+N2 flow rate was kept at 7.5 ml/min. The optical, structural and electrochromic properties of undoped and N-doped W oxide films were investigated. The optical studies revealed that the average optical transmittance and band gap decreased (from 3.43 to 3.08 eV) due to N doping.  It is shown that a small amount of nitrogen has promising effects on the EC performance (i.e. charge/discharge reversibility, optical modulation, coloration efficiency) of the WO3 films. It is observed that CE values increased by increasing N2 flow rate and its maximum value was 33.8 cm2/C. The maximum ΔT at 537 nm was 73.6% for an optimized N doped W oxide film.

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  • 15.
    Bayrak Pehlivan, Ilknur
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Solid State Physics.
    Arvizu, Miguel A.
    Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Solid State Physics.
    Qiu, Zhen
    Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Solid State Physics.
    Niklasson, Gunnar A.
    Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Solid State Physics.
    Edvinsson, Tomas
    Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Solid State Physics.
    Impedance Spectroscopy Modeling of Nickel–Molybdenum Alloys on Porous and Flat Substrates for Applications in Water Splitting2019In: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 123, no 39, p. 23890-23897Article in journal (Refereed)
    Abstract [en]

    Hydrogen production by splitting water using electrocatalysts powered by renewable energy from solar or wind plants is one promising alternative to produce a carbon-free and sustainable fuel. Earth-abundant and nonprecious metals are, here, of interest as a replacement for scarce and expensive platinum group catalysts. Ni–Mo is a promising alternative to Pt, but the type of the substrate could ultimately affect both the initial growth conditions and the final charge transfer in the system as a whole with resistive junctions formed in the heterojunction interface. In this study, we investigated the effect of different substrates on the hydrogen evolution reaction (HER) of Ni–Mo electrocatalysts. Ni–Mo catalysts (30 atom % Ni, 70 atom % Mo) were sputtered on various substrates with different porosities and conductivities. There was no apparent morphological difference at the surface of the catalytic films sputtered on the different substrates, and the substrates were classified from microporous to flat. The electrochemical characterization was carried out with linear sweep voltammetry (LSV) and electrochemical impedance spectroscopy (EIS) in the frequency range 0.7 Hz–100 kHz. LSV measurements were carried out at direct current (DC) potentials between 200 and −400 mV vs the reversible hydrogen electrode (RHE) in 1 M NaOH encompassing the HER. The lowest overpotentials for HER were obtained for films on the nickel foam at all current densities (−157 mV vs RHE @ 10 mA cm–2), and the overpotentials increased in the order of nickel foil, carbon cloth, fluorine-doped tin oxide, and indium tin oxide glass. EIS data were fitted with two equivalent circuit models and compared for different DC potentials and different substrate morphologies and conductivities. By critical evaluation of the data from the models, the influence of the substrates on the reaction kinetics was analyzed in the high- and low-frequency regions. In the high-frequency region, a strong substrate dependence was seen and interpreted with a Schottky-type barrier, which can be rationalized as being due to a potential barrier in the material heterojunctions or a resistive substrate–film oxide/hydroxide. The results highlight the importance of substrates, the total charge transfer properties in electrocatalysis, and the relevance of different circuit components in EIS and underpin the necessity to incorporate high-conductivity, chemically inert, and work-function-matched substrate–catalysts in the catalyst system.

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  • 16.
    Bayrak Pehlivan, Ilknur
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Materials Science and Engineering, Solid State Physics.
    Atak, Gamze
    Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Materials Science and Engineering, Solid State Physics. Hacettepe Univ, Phys Engn Dept, TR-06800 Ankara, Turkey..
    Niklasson, Gunnar
    Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Materials Science and Engineering, Solid State Physics.
    Stolt, Lars
    Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Materials Science and Engineering, Solar Cell Technology.
    Edoff, Marika
    Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Materials Science and Engineering, Solar Cell Technology.
    Edvinsson, Tomas
    Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Materials Science and Engineering, Solid State Physics.
    Electrochromic solar water splitting using a cathodic WO3 electrocatalyst2021In: Nano Energy, ISSN 2211-2855, E-ISSN 2211-3282, Vol. 81, article id 105620Article in journal (Refereed)
    Abstract [en]

    Solar-driven water splitting is an emerging technology with high potential to generate fuel cleanly and sustainably. In this work, we show that WO3 can be used as a cathodic electrocatalyst in combination with (Ag,Cu) InGaSe2 solar cell modules to produce hydrogen and provide electrochromic functionality to water splitting devices. This electrochromic effect can be used to monitor the charge state or performance of the catalyst for process control or for controlling the temperature and absorbed heat due to tunable optical modulation of the electrocatalyst. WO3 films coated on Ni foam, using a wide range of different sputtering conditions, were investigated as cathodic electrocatalysts for the water splitting reaction. The solar-to-hydrogen (STH) efficiency of solar-driven water electrolysis was extracted using (Ag,Cu)InGaSe2 solar cell modules with a cell band gap varied in between 1.15 and 1.25 eV with WO3 on Ni foam-based electrolyzers and yielded up to 13% STH efficiency. Electrochromic properties during water electrolysis were characterized for the WO3 films on transparent substrate (indium tin oxide). Transmittance varied between 10% and 78% and the coloration efficiency at a wavelength of 528 nm and the overpotential of 400 mV was 40 cm(2) C-1. Hydrogen ion consumption in ion intercalation for electrochromic and hydrogen gas production for water electrolysis processes was discussed.

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  • 17.
    Bayrak Pehlivan, Ilknur
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Materials Science and Engineering, Solid State Physics.
    Atak, Gamze
    Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Materials Science and Engineering, Solid State Physics. Hacettepe University, Physics Engineering Department, 06800 Beytepe Ankara, Turkey.
    Stolt, Olof
    Solibro Research AB, Vallvägen 5, SE-75651 Uppsala, Sweden.
    Granqvist, Claes Göran
    Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Materials Science and Engineering, Solid State Physics.
    Niklasson, Gunnar A.
    Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Materials Science and Engineering, Solid State Physics.
    Stolt, Lars
    Solibro Research AB, Vallvägen 5, SE-75651 Uppsala, Sweden.
    Edvinsson, Tomas
    Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Materials Science and Engineering, Solid State Physics.
    Bifunctional solar electrocatalytic water splitting using CIGS solar modules and WO3-based electrolyzers2019In: EMRS Spring Meeting 2019, 2019Conference paper (Refereed)
    Abstract [en]

    Using energy from the sun to produce a fuel and finally obtaining only water as an exhaust is a promising future technology for renewable energy and environmental sustainability. Solar driven water splitting is a method to produce hydrogen from solar energy. Coupling a solar cell with an electrolyzer is the approach with highest technological readiness. CuInxGa1-xSe2 (CIGS) is here a promising solar cell material for water splitting because it is possible to tune the band gap between 1.0 and 1.7 eV by changing the ratio between Ga and In, thus enabling maximum power point matching with an electrolyzer. Tungsten oxide is known as a photocatalytic material and mainly used for the oxygen evolution reaction in a water splitting process. However, WO3 films also show electrochromic activity together with hydrogen evolution. This result is interesting because it shows that WO3 films can be used as bifunctional materials for both hydrogen and oxygen evolution in water splitting, and provide additional functionalities to the system. In this study, WO3 films coated at different sputtering conditions on Ni foam and indium tin oxide substrates were investigated in the potential range of the hydrogen evolution reaction. The best overpotential of 164 mV vs. RHE at 10 mA/cm2 was obtained for WO3 films on Ni foam in 0.5 M H2SO4. The lowest potential needed for 10 mA/cm2 was measured 1.768 V for the electrolyzers consisting WO3 films on Ni foam as the cathode and non-coated Ni foam as the anode. Optimum solar-to-hydrogen (STH) efficiency of the CIGS solar cell modules and the electrolyzers was examined for different band gaps of the CIGS modules and sputtering conditions of WO3 films. Operation points of the combined system were calculated from the intersection of the voltage-current density curves for the CIGS modules and the electrolyzers. The results showed that the detailed sputtering conditions were not very critical to obtain high STH efficiency, indicating that the system could be robust and easily manufactured. The best-matched band gap of the CIGS was 1.19 eV and the highest STH efficiency of the CIGS driven WO3-based electrolyzers was 12.98 %.

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  • 18.
    Bayrak Pehlivan, Ilknur
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Solid State Physics.
    Edoff, Marika
    Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Solid State Electronics.
    Stolt, Lars
    Solibro research AB.
    Edvinsson, Tomas
    Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Solid State Physics. tomas.edvinsson@angstrom.uu.se.
    Optimum Band Gap Energy of ((Ag),Cu)(InGa)Se2 Materials for Combination with NiMo–NiO Catalysts for Thermally Integrated Solar-Driven Water Splitting Applications2019In: Energies, E-ISSN 1996-1073, Vol. 12, article id 4064Article in journal (Refereed)
    Abstract [en]

    Solar-driven water splitting is considered one of the promising future routes to generate fuel in a sustainable way. A carbon-free solar fuel, molecular hydrogen, can here be produced along two different but intimately related routes, photoelectrochemical (PEC) water splitting or photovoltaic electrolysis (PV-electrolysis), where the latter builds on well-established solar cell and electrolysis materials with high efficiency. The PV-electrolysis approach is also possible to construct from an integrated PEC/PV-system avoiding dc-dc converters and enabling heat exchange between the PV and electrolyzer part, to a conventionally wired PV-electrolysis system. In either case, the operating voltage at a certain current needs to be matched with the catalyst system in the electrolysis part. Here, we investigate ((Ag),Cu)(In,Ga)Se-2 ((A)CIGS)-materials with varying Ga-content modules for combination with NiMo-NiO catalysts in alkaline water splitting. The use of (A)CIGS is attractive because of the low cost-to-performance ratio and the possibility to optimize the performance of the system by tuning the band gap of (A)CIGS in contrast to Si technology. The band gap tuning is possible by changing the Ga/(Ga + In) ratio. Optoelectronic properties of the (A)CIGS materials with Ga/(Ga + In) ratios between 0.23 and 0.47 and the voltage and power output from the resulting water splitting modules are reported. Electrolysis is quantified at temperatures between 25 and 60 degrees C, an interval obtainable by varying the thermal heat exchange form a 1-sun illuminated PV module and an electrolyte system. The band gaps of the (A)CIGS thin films were between 1.08 to 1.25 eV and the three-cell module power conversion efficiencies (PCE) ranged from 16.44% with 1.08 eV band gap and 19.04% with 1.17 eV band gap. The highest solar-to-hydrogen (STH) efficiency was 13.33% for the (A)CIGS-NiMo-NiO system with 17.97% module efficiency and electrolysis at 60 degrees C compared to a STH efficiency of 12.98% at 25 degrees C. The increase in STH efficiency with increasing temperature was more notable for lower band gaps as these are closer to the overpotential threshold for performing efficient solar-driven catalysis, while only a modest improvement can be obtained by utilizing thermal exchange for a band gap matched PV-catalysts system. The results show that usage of cost-effective and stable thin film PV materials and earth abundant catalysts can provide STH efficiencies beyond 13% even with PV modules with modest efficiency.

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  • 19.
    Bayrak Pehlivan, Ilknur
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Materials Science and Engineering, Solid State Physics.
    Malm, U.
    Solibro Res AB, Vallvagen 5, S-75651 Uppsala, Sweden..
    Neretnieks, P.
    Solibro Res AB, Vallvagen 5, S-75651 Uppsala, Sweden..
    Glüsen, A.
    Forschungszentrum Julich, Wilhelm Johnen Str, D-52428 Julich, Germany..
    Müller, M.
    Forschungszentrum Julich, Wilhelm Johnen Str, D-52428 Julich, Germany..