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  • 1.
    Benzi, Federico
    et al.
    Karlsruhe Inst Technol, Inst Chem Technol & Polymer Chem, Engesserstr 20, D-76131 Karlsruhe, Germany.
    Sheppard, Thomas L.
    Karlsruhe Inst Technol, Inst Chem Technol & Polymer Chem, Engesserstr 20, D-76131 Karlsruhe, Germany;Karlsruhe Inst Technol, Inst Catalysis Res & Technol, Hermann von Helmholtz Pl 1, D-76344 Eggenstein Leopoldshafen, Germany.
    Doronkin, Dmitry E.
    European Synchrotron Radiat Facil, 71 Ave Martyrs, F-38000 Grenoble, France;Karlsruhe Inst Technol, Inst Chem Technol & Polymer Chem, Engesserstr 20, D-76131 Karlsruhe, Germany;Karlsruhe Inst Technol, Inst Catalysis Res & Technol, Hermann von Helmholtz Pl 1, D-76344 Eggenstein Leopoldshafen, Germany.
    Meira, Debora M.
    Gaenzler, Andreas M.
    Karlsruhe Inst Technol, Inst Chem Technol & Polymer Chem, Engesserstr 20, D-76131 Karlsruhe, Germany.
    Baier, Sina
    Karlsruhe Inst Technol, Inst Chem Technol & Polymer Chem, Engesserstr 20, D-76131 Karlsruhe, Germany.
    Grunwaldt, Jan-Dierk
    Karlsruhe Inst Technol, Inst Chem Technol & Polymer Chem, Engesserstr 20, D-76131 Karlsruhe, Germany;Karlsruhe Inst Technol, Inst Catalysis Res & Technol, Hermann von Helmholtz Pl 1, D-76344 Eggenstein Leopoldshafen, Germany.
    Transient structural and catalytic behaviour of Pt-particles probed by operando spectroscopy during a realistic driving cycle2017Inngår i: Catalysis Science & Technology, ISSN 2044-4753, E-ISSN 2044-4761, Vol. 7, nr 18, s. 3999-4006Artikkel i tidsskrift (Fagfellevurdert)
    Abstract [en]

    Pt-based diesel oxidation catalysts were investigated for CO oxidation activity under rapid transient temperature conditions based on a realistic driving cycle, which is presently a focal point in exhaust gas aftertreatment. Experiments were performed in a microreactor setup allowing rapid heating/cooling coupled with operando Turbo X-ray absorption spectroscopy (T-XAS) and on-line product analysis by mass spectrometry. Significant differences were observed in catalyst structure and performance depending on the temperature ramp rate. Particularly for Pt/Al2O3, the Pt oxidation state followed a dynamic hysteresis profile during CO oxidation light-off and light-out. In contrast, in Pt-CeO2/Al2O3, ceria acted as an oxygen storage buffer, reducing the width of the Pt oxidation/reduction hysteresis loop as a function of the temperature ramp rate. Ceria also supplied oxygen to the Pt surface, helping to maintain high activity during cooling down and at lower temperatures during transient conditions. This study shows the potential insights into the reaction mechanism available when considering transient temperature as an experimental condition during operando spectroscopic studies in exhaust gas catalysis. The current method is applicable to virtually any rapid transient temperature driving cycle.

  • 2.
    Goncalves, Leticia C. P.
    et al.
    TU Wien, Inst Appl Synthet Chem, Getreidemarkt 9 163, A-1060 Vienna, Austria.
    Mansouri, Hamid R.
    TU Wien, Inst Appl Synthet Chem, Getreidemarkt 9 163, A-1060 Vienna, Austria.
    PourMehdi, Shads
    TU Wien, Inst Appl Synthet Chem, Getreidemarkt 9 163, A-1060 Vienna, Austria.
    Abdellah, Mohamed
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för kemi - Ångström, Fysikalisk kemi. Department of Chemistry, Qena Faculty of Science, South Valley University, 83523 Qena, Egypt.
    Fadiga, Bruna S.
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för kemi - Ångström, Fysikalisk kemi. Univ Sao Paulo, Inst Chem, Dept Fundamental Chem, BR-03178200 Sao Paulo, Brazil.
    Bastos, Erick L.
    Univ Sao Paulo, Inst Chem, Dept Fundamental Chem, BR-03178200 Sao Paulo, Brazil.
    Sá, Jacinto
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för kemi - Ångström, Fysikalisk kemi. Polish Acad Sci, Inst Phys Chem, PL-01224 Warsaw, Poland.
    Mihovilovic, Marko D.
    TU Wien, Inst Appl Synthet Chem, Getreidemarkt 9 163, A-1060 Vienna, Austria.
    Rudroffe, Florian
    TU Wien, Inst Appl Synthet Chem, Getreidemarkt 9 163, A-1060 Vienna, Austria.
    Boosting photobioredox catalysis by morpholine electron donors under aerobic conditions2019Inngår i: Catalysis Science & Technology, ISSN 2044-4753, E-ISSN 2044-4761, Vol. 9, nr 10, s. 2682-2688Artikkel i tidsskrift (Fagfellevurdert)
    Abstract [en]

    Light-driven reduction of flavins, e.g. FAD or FMN, by sacrificial electron donors emerged as a convenient method to promote biocatalytic transformations. However, flavin activation has been restricted to oxygen-free conditions to prevent enzyme deactivation caused by reactive oxygen species (ROS). Herein, we show that the photoreduction of FMN by morpholines, including 3-(N-morpholino)propanesulfonic acid (MOPS), lessens the deactivation of the enoate reductase XenB from Pseudomonas sp. during the stereoselective asymmetric enzymatic reduction of a model ,-unsaturated diketone under aerobic conditions, leading to a 91% GC-yield and a stereoselectivity greater than 94%. The kinetic stability of the thermolabile XenB was increased by more than 20-fold in MOPS buffer compared to that in Tris-HCl buffer, and a pronounced positive effect on the transition midpoint temperature was observed. The reactive form of the FMN photocatalyst is stabilized by the formation of a (3)[FMN--MOPS+] ensemble, which reduces the formation of hydrogen peroxide and other ROS in the presence of oxygen. These results contribute to broaden the application of photobiocatalytic transformations using flavin-dependent reductases.

  • 3.
    Goncalves, Leticia C. P.
    et al.
    TU Wien, Inst Appl Synthet Chem, Getreidemarkt 9-163, A-1060 Vienna, Austria.
    Mansouri, Hanild R.
    TU Wien, Inst Appl Synthet Chem, Getreidemarkt 9-163, A-1060 Vienna, Austria.
    Bastos, Erick L.
    Univ Sao Paulo, Inst Chem, Dept Fundamental Chem, BR-03178200 Sao Paulo, Brazil.
    Abdellah, Mohamed
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för kemi - Ångström, Fysikalisk kemi. South Valley Univ, Qena Fac Sci, Dept Chem, Qena 83523, Egypt.
    Fadiga, Bruma S.
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för kemi - Ångström, Fysikalisk kemi. Univ Sao Paulo, Inst Chem, Dept Fundamental Chem, BR-03178200 Sao Paulo, Brazil.
    Sá, Jacinto
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för kemi - Ångström, Fysikalisk kemi. Polish Acad Sci, Inst Phys Chem, PL-01224 Warsaw, Poland.
    Rudroff, Florian
    TU Wien, Inst Appl Synthet Chem, Getreidemarkt 9-163, A-1060 Vienna, Austria.
    Mihovilovic, Marko D.
    TU Wien, Inst Appl Synthet Chem, Getreidemarkt 9-163, A-1060 Vienna, Austria.
    Morpholine-based buffers activate aerobic photobiocatalysis via spin correlated ion pair formation2019Inngår i: Catalysis Science & Technology, ISSN 2044-4753, E-ISSN 2044-4761, Vol. 9, nr 6, s. 1365-1371Artikkel i tidsskrift (Fagfellevurdert)
    Abstract [en]

    The use of enzymes for synthetic applications is a powerful and environmentally-benign approach to increase molecular complexity. Oxidoreductases selectively introduce oxygen and hydrogen atoms into myriad substrates, catalyzing the synthesis of chemical and pharmaceutical building blocks for chemical production. However, broader application of this class of enzymes is limited by the requirements of expensive cofactors and low operational stability. Herein, we show that morpholine-based buffers, especially 3-(N-morpholino)propanesulfonic acid (MOPS), promote photoinduced flavoenzyme-catalyzed asymmetric redox transformations by regenerating the flavin cofactor via sacrificial electron donation and by increasing the operational stability of flavin-dependent oxidoreductases. The stabilization of the active forms of flavin by MOPS via formation of the spin correlated ion pair (3)[flavin(-)-MOPS+] ensemble reduces the formation of hydrogen peroxide, circumventing the oxygen dilemma under aerobic conditions detrimental to fragile enzymes.

  • 4.
    Henych, Jiri
    et al.
    Czech Acad Sci, Inst Inorgan Chem, Mat Chem Dept, Rez 25068, Czech Republic.
    Mattsson, Andreas
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Tekniska sektionen, Institutionen för teknikvetenskaper, Fasta tillståndets fysik.
    Tolasz, Jakub
    Czech Acad Sci, Inst Inorgan Chem, Mat Chem Dept, Rez 25068, Czech Republic.
    Stengl, Vaclav
    Czech Acad Sci, Inst Inorgan Chem, Mat Chem Dept, Rez 25068, Czech Republic.
    Österlund, Lars
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Tekniska sektionen, Institutionen för teknikvetenskaper, Fasta tillståndets fysik.
    Solar light decomposition of warfare agent simulant DMMP on TiO2/graphene oxide nanocomposites2019Inngår i: Catalysis Science & Technology, ISSN 2044-4753, E-ISSN 2044-4761, Vol. 9, nr 8, s. 1816-1824Artikkel i tidsskrift (Fagfellevurdert)
    Abstract [en]

    Solar light-induced photodecomposition of organophosphorus warfare agent simulant dimethyl methylphosphonate (DMMP) on the surfaces of TiO2/graphene oxide (GO) nanocomposites was studied by in situ DRIFT spectroscopy. Nanocomposites containing 1 and 2 wt% GO, respectively, were prepared by two different aqueous methods. All nanocomposites were shown to effectively adsorb and partly dissociate DMMP as shown by the formation of surface coordinated methoxy groups. Solar light illumination induced rapid decomposition of the adsorbed species to yield various ionic and surface coordinated formate and carbonate species as the main intermediate products. Both the kinetics of adsorbed species decomposition and the formation of various intermediates were strongly affected by the presence of GO, as compared to pure TiO2 nanoparticles. The two synthesis routes yielded nanocomposites with different degrees of reduction of GO that correlated with their reactivity towards DMMP adsorption and photodegradation. Upon illumination, rapid depletion of water was observed on the TiO2/GO nanocomposites and was attributed to a water splitting reaction, which competed with the DMMP photo-oxidation reaction.

  • 5. Kleymenov, Evgeny
    et al.
    Sa, Jacinto
    Abu-Dahrieh, Jehad
    Rooney, David
    Van Bokhoven, Jeroen A.
    Troussard, Ekaterina
    Szlachetko, Jakub
    Safonova, Olga V.
    Nachtegaal, Maarten
    Structure of the methanol synthesis catalyst determined by in situ HERFD XAS and EXAFS2012Inngår i: Catalysis Science & Technology, ISSN 2044-4753, E-ISSN 2044-4761, Vol. 2, nr 2, s. 373-378Artikkel i tidsskrift (Fagfellevurdert)
  • 6.
    Li, Yunguo
    et al.
    Jiangsu Normal Univ, Sch Phys & Elect Engn, Xuzhou, Peoples R China.;UCL, Dept Earth Sci, Crystallog & Mineral Phys, Gower St, London WC1E 6BT, England..
    Li, Yan-Ling
    Jiangsu Normal Univ, Sch Phys & Elect Engn, Xuzhou, Peoples R China..
    Sa, Baisheng
    Fuzhou Univ, Coll Mat Sci & Engn, Fuzhou, Peoples R China..
    Ahuja, Rajeev
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för fysik och astronomi, Materialteori.
    Review of two-dimensional materials for photocatalytic water splitting from a theoretical perspective2017Inngår i: Catalysis Science & Technology, ISSN 2044-4753, E-ISSN 2044-4761, Vol. 7, nr 3, s. 545-559Artikkel, forskningsoversikt (Fagfellevurdert)
    Abstract [en]

    Two-dimensional (2D) materials have shown extraordinary performances as photocatalysts compared to their bulk counterparts. Simulations have made a great contribution to the deep understanding and design of novel 2D photocatalysts. Ab initio simulations based on density functional theory (DFT) not only show efficiency and reliability in new structure searching, but also can provide a reliable, efficient, and economic way for screening the photocatalytic property space. In this review, we summarize the recent developments in the field of water splitting using 2D materials from a theoretical perspective. We address that DFT-based simulations can fast screen the potential spaces of photocatalytic properties with the accuracy comparable to experiments, by investigating the effects of various physical/ chemical perturbations. This, at last, will lead to the enhanced photocatalytic activities of 2D materials, and promote the development of photocatalysis.

  • 7. Manyar, Haresh G.
    et al.
    Morgan, Richard
    Morgan, Kevin
    Yang, Bo
    Hu, P.
    Szlachetko, Jakub
    Sa, Jacinto
    Hardacre, Christopher
    High energy resolution fluorescence detection XANES - an in situ method to study the interaction of adsorbed molecules with metal catalysts in the liquid phase2013Inngår i: Catalysis Science & Technology, ISSN 2044-4753, E-ISSN 2044-4761, Vol. 3, nr 6, s. 1497-1500Artikkel i tidsskrift (Fagfellevurdert)
  • 8.
    Mir, Showkat H.
    et al.
    Cent Univ Gujarat, Sch Nano Sci, Sect 30, Gandhinagar 382030, India..
    Chakraborty, Sudip
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för fysik och astronomi, Materialteori.
    Wärnå, John
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för fysik och astronomi, Materialteori.
    Narayan, Som
    Maharaja Sayajirao Univ Baroda, Fac Sci, Dept Phys, Vadodara 390002, India..
    Jha, Prakash C.
    Cent Univ Gujarat, Ctr Appl Chem, Sect 30, Gandhinagar 382030, India..
    Jha, Prafulla K.
    Maharaja Sayajirao Univ Baroda, Fac Sci, Dept Phys, Vadodara 390002, India..
    Ahuja, Rajeev
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för fysik och astronomi, Materialteori.
    A comparative study of hydrogen evolution reaction on pseudo-monolayer WS2 and PtS2: insights based on the density functional theory2017Inngår i: Catalysis Science & Technology, ISSN 2044-4753, E-ISSN 2044-4761, Vol. 7, nr 3, s. 687-692Artikkel i tidsskrift (Fagfellevurdert)
    Abstract [en]

    In this study, we investigated the catalytic activity of ultrathin PtS2 and WS2 nanostructures for the hydrogen evolution reaction by electronic structure calculations based on the spin-polarised density functional theory. We also explored the effect of van der Waals interactions on the surface-adsorbate interactions. Using the adsorption free energy of H-2 as an activity descriptor, we tuned the photocatalytic water splitting activity of PtS2 and WS2 by functionalizing the individual systems with different transition metals such as Ru, Rh, Pd, Ag, Ir, Au, and Hg. The density of states was calculated along with the band structure to find the effect of different dopants on the fundamental band gap, which is one of the primary parameters in the photocatalytic water splitting.

  • 9.
    Mousazade, Younes
    et al.
    IASBS, Dept Chem, Zanjan 4513766731, Iran.
    Mohammadi, Mohammad Reza
    Free Univ Berlin, Fachbereich Phys, Arnimallee 14, D-14195 Berlin, Germany;Univ Sistan & Baluchestan, Dept Phys, Zahedan 9816745845, Iran.
    Chernev, Petko
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för kemi - Ångström, Molekylär biomimetik. Free Univ Berlin, Fachbereich Phys, Arnimallee 14, D-14195 Berlin, Germany;Uppsala Univ, Dept Chem Angstromlab, Lagerhyddsvagen 1, S-75120 Uppsala, Sweden.
    Bikas, Rahman
    Imam Khomeini Int Univ, Dept Chem, Fac Sci, Qazvin 3414896818, Iran.
    Bagheri, Robabeh
    Chinese Acad Sci, Ningbo Inst Mat Technol & Engn, Surface Dept, Surface Protect Res Grp, 519 Zhuangshi Rd, Ningbo 315201, Zhejiang, Peoples R China.
    Song, Zhenlun
    Chinese Acad Sci, Ningbo Inst Mat Technol & Engn, Surface Dept, Surface Protect Res Grp, 519 Zhuangshi Rd, Ningbo 315201, Zhejiang, Peoples R China.
    Lis, Tadeusz
    Univ Wroclaw, Fac Chem, Joliot Curie 14, PL-50383 Wroclaw, Poland.
    Dau, Holger
    Free Univ Berlin, Fachbereich Phys, Arnimallee 14, D-14195 Berlin, Germany.
    Najafpour, Mohammad Mahdi
    IASBS, Dept Chem, Zanjan 4513766731, Iran;IASBS, Ctr Climate Change & Global Warming, Zanjan 4513766731, Iran;IASBS, Res Ctr Basic Sci & Modern Technol RBST, Zanjan 4513766731, Iran.
    Water oxidation by a manganese-potassium cluster: Mn oxide as a kinetically dominant "true" catalyst for water oxidation2018Inngår i: Catalysis Science & Technology, ISSN 2044-4753, E-ISSN 2044-4761, Vol. 8, nr 17, s. 4390-4398Artikkel i tidsskrift (Fagfellevurdert)
    Abstract [en]

    Nature uses an Mn cluster for water oxidation, and thus, water oxidation using Mn clusters is interesting when used in artificial water-splitting systems. An important question is whether an Mn cluster is a true catalyst for water oxidation or not. Herein, an Mn-K cluster was investigated for electrochemical water oxidation to find the true and the kinetically dominant catalyst using X-ray absorption spectroscopy, scanning electron microscopy, transmission electron microscopy, Fourier transform infrared spectroscopy, X-ray diffraction, and electrochemical methods. The experiments showed that conversion into nanosized Mn oxide occurred for the cluster, and the nanosized Mn oxides are the true catalyst for water oxidation.

  • 10. Sa, Jacinto
    et al.
    Barrabes, Noelia
    Kleymenov, Evgeny
    Lin, Chen
    Foettinger, Karin
    Safonova, Olga V.
    Szlachetko, Jakub
    van Bokhoven, Jeroen A.
    Nachtegaal, Maarten
    Urakawa, Atsushi
    Crespo, Gaston A.
    Rupprechter, Guenther
    The oxidation state of copper in bimetallic (Pt-Cu, Pd-Cu) catalysts during water denitration2012Inngår i: Catalysis Science & Technology, ISSN 2044-4753, E-ISSN 2044-4761, Vol. 2, nr 4, s. 794-799Artikkel i tidsskrift (Fagfellevurdert)
  • 11.
    Singh, Deobrat
    et al.
    SV Natl Inst Technol, Dept Appl Phys, Adv Mat Lab, Surat 395007, India..
    Gupta, Sanjeev K.
    St Xaviers Coll, Dept Phys, Computat Mat & Nanosci Grp, Ahmadabad 380009, Gujarat, India..
    Sonvane, Yogesh
    SV Natl Inst Technol, Dept Appl Phys, Adv Mat Lab, Surat 395007, India..
    Kumar, Ashok
    Cent Univ Punjab, Ctr Phys Sci, Bathinda 151001, India..
    Ahuja, Rajeev
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för fysik och astronomi, Materialteori.
    2D-HfS2 as an efficient photocatalyst for water splitting2016Inngår i: Catalysis Science & Technology, ISSN 2044-4753, E-ISSN 2044-4761, Vol. 6, nr 17, s. 6605-6614Artikkel i tidsskrift (Fagfellevurdert)
    Abstract [en]

    Two dimensional monolayer nanostructures for water splitting solar photocatalysts are drawing more attention due to their extraordinary properties. Using first principles calculations we have systematically investigated the structural, electronic and vibrational properties of corresponding HfS2 monolayers in both hexagonal (1H) and trigonal (1T) phases. The most stable adsorption configurations and adsorption energies are calculated. The adsorption energy of H2O on the substrate is 646.53 kJ mol(-1) for the 1H-phase and 621.65 kJ mol(-1) for the 1T-phase of HfS2. This shows that H2O molecules have a stronger interaction with the HfS2 substrate. The calculated redox potentials of H2O splitting lie properly astride the valence and conduction bands, suggesting that the monolayers of 1H- and 1T-HfS2 show the same characteristics as a photocatalyst for water splitting. Furthermore, we also calculated that the optical band gaps for the 1H and 1T phases of HfS2 are 2.60 eV and 3.10 eV, respectively. We have also calculated Raman spectrum signatures of the monolayer 1H and 1T-phase of the in-plane vibrational mode of the Hf and S atoms (E1g) and the out-of-plane vibrational mode of S atoms (A(1g) and A(2u)). Our work suggests that a lot more research and attention in this field is needed for the practical application of the material as visible light active photocatalysts.

  • 12. Stibal, David
    et al.
    Sa, Jacinto
    van Bokhoven, Jeroen A.
    One-pot photo-reductive N-alkylation of aniline and nitroarene derivatives with primary alcohols over Au-TiO22013Inngår i: Catalysis Science & Technology, ISSN 2044-4753, E-ISSN 2044-4761, Vol. 3, nr 1, s. 94-98Artikkel i tidsskrift (Fagfellevurdert)
  • 13.
    Sá, Jacinto
    et al.
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för kemi - Ångström, Fysikalisk kemi. Polish Acad Sci, Inst Phys Chem, PL-01224 Warsaw, Poland..
    Fernandes, Daniel L. A.
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för kemi - Ångström, Fysikalisk kemi.
    Pavliuk, Mariia V.
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för kemi - Ångström, Fysikalisk kemi.
    Szlachetko, Jakub
    Polish Acad Sci, Inst Phys Chem, PL-01224 Warsaw, Poland.;Jan Kochanowski Univ Humanities & Sci, Inst Phys, Swietokrzyska 15 St, PL-25406 Kielce, Poland..
    Controlling dark catalysis with quasi half-cycle terahertz pulses2017Inngår i: Catalysis Science & Technology, ISSN 2044-4753, E-ISSN 2044-4761, Vol. 7, nr 5, s. 1050-1054Artikkel i tidsskrift (Fagfellevurdert)
    Abstract [en]

    This study reports the changes in the platinum electronic structure induced by a strong electric field originated from quasi half-cycle THz pulses, which forces the C-O molecule to dissociate. The changes could be rationalized via a simple analysis of the local density-of-states and easily characterised via high resolution X-ray absorption spectroscopy (HR-XAS). Thus, conferring half-cycle THz pulses the capability of triggering dark catalytic processes required to follow real time catalytic bond rupture or formation, i.e., time-resolved measurements using THz as the pump and HR-XAS as the probe.

  • 14.
    Yang, Xiaoyong
    et al.
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för fysik och astronomi, Materialteori. Southwest Univ Sci & Technol, Stale Key Lab Environm Friendly Energy Mat, Natl Collaborat Innovat Ctr Nucl Waste & Environ, Mianyang 621010, Sichuan, Peoples R China.
    Banerjee, Amitava
    Royal Inst Technol KTH, Appl Mat Phys, Dept Mat & Engn, S-10049 Stockholm, Sweden.
    Ahuja, Rajeev
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för fysik och astronomi, Materialteori. Royal Inst Technol KTH, Appl Mat Phys, Dept Mat & Engn, S-10049 Stockholm, Sweden.
    Probing the active sites of newly predicted stable Janus scandium dichalcogenides for photocatalytic water-splitting2019Inngår i: Catalysis Science & Technology, ISSN 2044-4753, E-ISSN 2044-4761, Vol. 9, nr 18, s. 4981-4989Artikkel i tidsskrift (Fagfellevurdert)
    Abstract [en]

    The Janus structures of transition metal dichalcogenides with intrinsic dipoles have recently drawn attention as efficient candidates in the class of non-precious metal photocatalysts for water splitting. Here, we have proposed Janus ScXY (X/Y = S, Se, or Te, X not equal Y) monolayers as promising catalysts for the hydrogen evolution reaction (HER). We have thoroughly investigated the structural stabilities of the ScXY monolayers, as a primary step to understand the splitting mechanism more accurately. It has been observed that Janus ScSSe and ScSeTe monolayers are dynamically, thermally and mechanically stable, whereas the ScSTe monolayer is dynamically unstable. Moreover, based on hybrid functional (HSE06) calculations, these stable ScSSe and ScSeTe monolayers are semiconductors with direct band gaps of 1.810 and 0.921 eV, respectively. Considering spin-orbit coupling on top of the HSE06 calculations results in an insignificant change in the band gaps. The steady optical responses of Janus ScSSe and ScSeTe, respectively, in the visible and near IR spectra demonstrate their photocatalytic activities in the respective regions. Interestingly, we have observed excellent performance shown by the ScSeTe monolayer, where both surfaces are catalytically active, and maintain close to thermoneutral conditions with near-zero adsorption free energy at different H* coverages. Comparatively, the ScSSe monolayer shows poor performance for the HER due to strong bonds with the adsorbed hydrogen. Also, it has been confirmed that even the application of +/- 2% strain on the ScSSe monolayer does not enhance its HER activity. Our theoretical predictions demonstrate that out of all the Janus ScXY monolayers studied here, ScSeTe is the most active catalyst for the HER to efficiently split water, which certainly could make it worth performing further experimental investigations.

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  • asciidoc
  • rtf