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Publications (10 of 27) Show all publications
Alluri, N. R., Raj, N. P., Khandelwal, G., Panda, P. K., Banerjee, A., Mishra, Y. K., . . . Kim, S.-J. (2022). Crystallinity modulation originates ferroelectricity like nature in piezoelectric selenium. Nano Energy, 95, Article ID 107008.
Open this publication in new window or tab >>Crystallinity modulation originates ferroelectricity like nature in piezoelectric selenium
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2022 (English)In: Nano Energy, ISSN 2211-2855, E-ISSN 2211-3282, Vol. 95, article id 107008Article in journal (Refereed) Published
Abstract [en]

Modern room temperature ferroelectrics/piezoelectrics significantly impact advanced nanoelectronics than conventional chemical compounds. Changes in crystallinity modulation, long-range order of atoms in metalloids permits the design of novel materials. The ferroelectric like nature of a single element (selenium, Se) is demonstrated via in-plane (E perpendicular to(ar) to the Se helical chains in micro-rod (MR)) and out-of-plane (E parallel to(el) to the Se helical chains in MR) polarization. Atomic electron microscopy shows large stacks of covalently bound Se atoms in a c-axis orientation for tip bias voltage-dependent switchable domains with a 180 degrees phase and butterfly displacement curves. The single crystalline Se MR has a high in-plane piezoelectric coefficient of 30 pm/V relative to polycrystalline samples due to larger grains, crystal imperfections in MR, and tuned helical chains. The energy conversion of a single Se-MR demonstrated via d(13), d(12) (or d(15)) piezoelectric modes.

Place, publisher, year, edition, pages
ElsevierElsevier BV, 2022
Keywords
Selenium, Piezoelectricity, Ferroelectricity, Crystal imperfections, Single crystalline microrod, Raman mapping
National Category
Inorganic Chemistry Condensed Matter Physics
Identifiers
urn:nbn:se:uu:diva-478809 (URN)10.1016/j.nanoen.2022.107008 (DOI)000807406700003 ()
Funder
Swedish Research Council, VR-2016-06014Swedish National Infrastructure for Computing (SNIC), 2021/1-42
Available from: 2022-06-27 Created: 2022-06-27 Last updated: 2024-01-15Bibliographically approved
Khossossi, N., Singh, D., Banerjee, A., Luo, W., Essaoudi, I., Ainane, A. & Ahuja, R. (2021). High-Specific-Capacity and High-Performing Post-Lithium-Ion Battery Anode over 2D Black Arsenic Phosphorus. ACS Applied Energy Materials, 4(8), 7900-7910
Open this publication in new window or tab >>High-Specific-Capacity and High-Performing Post-Lithium-Ion Battery Anode over 2D Black Arsenic Phosphorus
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2021 (English)In: ACS Applied Energy Materials, E-ISSN 2574-0962, Vol. 4, no 8, p. 7900-7910Article in journal (Refereed) Published
Abstract [en]

Nowadays, secondary batteries based on sodium (Na), potassium (K), and magnesium (Mg) stimulate curiosity as eventually high-availability, nontoxic, and eco-friendly alternatives of lithium-ion batteries (LIBs). Against this background, a spate of studies has been carried out over the past few years on anode materials suitable for post-lithium-ion battery (PLIBs), in particular sodium-, potassium- and magnesium-ion batteries. Here, we have consistently studied the efficiency of a 2D alpha-phase arsenic phosphorus (alpha-AsP) as anodes through density functional theory (DFT) basin-hopping Monte Carlo algorithm (BHMC) and ab initio molecular dynamics (AIMD) calculations. Our findings show that alpha-AsP is an optimal anode material with very high stabilities, high binding strength, intrinsic metallic characteristic after (Na/K/Mg) adsorption, theoretical specific capacity, and ultralow ion diffusion barriers. The ultralow energy barriers are found to be 0.066 eV (Na), 0.043 eV (K), and 0.058 eV (Mg), inferior to that of the widely investigated MXene materials. During the charging process, a wide (Na+/K+/Mg2+) concentration storage from which a high specific capacity of 759.24/506.16/253.08 mAh/g for Na/K/Mg ions was achieved with average operating voltages of 0.84, 0.93, and 0.52 V, respectively. The above results provide valuable insights for the experimental setup of outstanding anode material for post-Li-ion battery.

Place, publisher, year, edition, pages
American Chemical Society (ACS)American Chemical Society (ACS), 2021
Keywords
post-lithium-ion batteries, density functional theory calculations, sodium-ion, potassium-ion, magnesium-ion, anodes, 2D AsP, high specific capacity
National Category
Condensed Matter Physics Materials Chemistry
Identifiers
urn:nbn:se:uu:diva-456508 (URN)10.1021/acsaem.1c01247 (DOI)000688250200051 ()
Funder
Swedish National Infrastructure for Computing (SNIC), 2019/1-25Swedish National Infrastructure for Computing (SNIC), 2020/1-40Swedish Research Council, VR-2016-06014Swedish Research Council, VR-2020-04410
Available from: 2021-10-25 Created: 2021-10-25 Last updated: 2024-01-15Bibliographically approved
Khossossi, N., Banerjee, A., Essaoudi, I., Ainane, A., Jena, P. & Ahuja, R. (2021). Thermodynamics and kinetics of 2D g-GeC monolayer as an anode materials for Li/Na-ion batteries. Journal of Power Sources, 485, Article ID 229318.
Open this publication in new window or tab >>Thermodynamics and kinetics of 2D g-GeC monolayer as an anode materials for Li/Na-ion batteries
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2021 (English)In: Journal of Power Sources, ISSN 0378-7753, E-ISSN 1873-2755, Vol. 485, article id 229318Article in journal (Refereed) Published
Abstract [en]

Development of high capacity anode materials is one of the essential strategies for next-generation high-performance Li/Na-ion batteries. Rational design, using density functional theory, can expedite the discovery of these anode materials. Here, we propose a new anode material, germanium carbide, g-GeC, for Li/Na-ion batteries. Our results show that g-GeC possesses both benefits of the high stability of graphene and the strong interaction between Li/Na and germanene. The single-layer germanium carbide, g-GeC, can be lithiated/sodiated on both sides yielding Li2GeC and Na2GeC with a storage capacity as high as 633 mA h/g. Besides germagraphene's 2D honeycomb structure, fast charge transfer, and high (Li/Na)-ion diffusion and negligible volume change further enhance the anode performance. These findings provide valuable insights into the electronic characteristics of newly predicted 2D g-GeC nanomaterial as a promising anode for (Li/Na)-ion batteries.

Place, publisher, year, edition, pages
ElsevierELSEVIER, 2021
Keywords
2D materials, Li/Na-ion batteries, Germanium carbide (GeC), Electrochemical energy storage
National Category
Condensed Matter Physics
Identifiers
urn:nbn:se:uu:diva-434728 (URN)10.1016/j.jpowsour.2020.229318 (DOI)000607103500002 ()
Funder
Swedish National Infrastructure for Computing (SNIC), SNIC 2018/1-37Swedish National Infrastructure for Computing (SNIC), SNIC 2020/1-40Swedish Research Council, dnr-348-2011-7264Swedish Research Council, URAC: 08Swedish Research Council, VR-06014Carl Tryggers foundation
Available from: 2021-02-18 Created: 2021-02-18 Last updated: 2024-01-15Bibliographically approved
Wang, H., Emanuelsson, R., Banerjee, A., Ahuja, R., Strømme, M. & Sjödin, M. (2020). Effect of Cycling Ion and Solvent on the Redox Chemistry of Substituted Quinones and Solvent-Induced Breakdown of the Correlation between Redox Potential and Electron-Withdrawing Power of Substituents. The Journal of Physical Chemistry C, 124(25), 13609-13617
Open this publication in new window or tab >>Effect of Cycling Ion and Solvent on the Redox Chemistry of Substituted Quinones and Solvent-Induced Breakdown of the Correlation between Redox Potential and Electron-Withdrawing Power of Substituents
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2020 (English)In: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 124, no 25, p. 13609-13617Article in journal (Refereed) Published
Abstract [en]

Quinones have a capacity for high energy storage and exhibit facile and reversible electrochemistry in several widely different electrolytes. They are, therefore, one of the most popular compounds currently used in organic materials based electrical energy storage. Quinone electrochemistry is, however, strongly affected by the composition of the electrolyte. This report summarizes our systematic investigation of the redox chemistry of a series of quinones with electron-withdrawing and electron-donating substituents in aqueous solution and in acetonitrile (MeCN) with tetrabutylammonium (TBA+)-, Li+-, and H+-based electrolytes. As a general trend, proton cycling, TBA+ cycling, and Li+ cycling resulted in the highest, the lowest, and intermediate redox potentials, respectively. We attribute this trend to stabilization of the reduced state, namely benzene-1,4-bis(olate) (Q2–), by the different counterions. Density functional theory (DFT) calculations showed that, in the fully reduced state, two Li+ counterions accommodated 35% of the injected electron charges while proton counterions accommodated 69% of the injected charge, thus significantly stabilizing the reduced state. However, with the bulky TBA+ as the cycling ion, this stabilization was not possible and the reduction potential was decreased. In addition, we showed that stabilization of the counterion also affected the Coulombic interaction between the successively injected charges, resulting in the well-known disproportionation of the semiquinone radical intermediate state with proton cycling, while Li+ and TBA+ cycling generally resulted in two consecutive redox reactions. Finally, we showed that the electrolyte strongly influences the effects of substitution with electron-donating and electron-withdrawing substituents. A strong relationship between the redox potential and the electron-withdrawing power of the substituent was observed in the MeCN solution. However, this relationship was completely lost in aqueous solution. The reason for the loss of the relationship was addressed using a DFT explicit-solvent model and is discussed.

National Category
Nano Technology
Research subject
Engineering Science with specialization in Nanotechnology and Functional Materials
Identifiers
urn:nbn:se:uu:diva-414275 (URN)10.1021/acs.jpcc.0c03632 (DOI)000545668100011 ()
Funder
Swedish Energy AgencyCarl Tryggers foundation Swedish Research Council FormasSwedish Research CouncilSwedish National Infrastructure for Computing (SNIC)
Available from: 2020-06-24 Created: 2020-06-24 Last updated: 2020-10-02Bibliographically approved
Banerjee, A., Chakraborty, S. & Ahuja, R. (2020). Reaction Coordinate Mapping of Hydrogen Evolution Mechanism on Mg3N2Monolayer. , 45(43), 22848-22854
Open this publication in new window or tab >>Reaction Coordinate Mapping of Hydrogen Evolution Mechanism on Mg3N2Monolayer
2020 (English)Article in journal (Other academic) Published
Abstract [en]

In this work, we have envisaged the hydrogen evolution reaction (HER) mechanism on Mg3N2 monolayer based on electronic structure calculations within the framework of density functional theory (DFT) formalism. The semiconducting nature of Mg3N2 monolayer motivates us to investigate the HER mechanism on this sheet. We have constructed the reaction coordinate associated with HER mechanism after determining the hydrogen adsorption energy on Mg3N2 monolayer, while investigating all possible adsorption sites. After obtaining the adsorption energy, we subsequently obtain the adsorption free energy while adding zero point energy difference (Delta ZPE) and entropic contribution (T Delta S). We have not only confined our investigations to a single hydrogen, but have thoroughly observed the adsorption phenomena for increasing number of hydrogen atoms on the surface. We have determined the projected density of states (DOS) in order to find the elemental contribution in the valence band and conduction band regime for all the considered cases. We have also compared the work function value among all the cases, which quantifies the amount of energy required for taking an electron out of the surface. The charge transfer mechanism is also being investigated in order to correlate with the HER mechanism with amount of charge transfer. This is the first attempt on this material to the best of our knowledge, where theoretical investigation has been done to mapping the reaction coordinate of HER mechanism with the associated charge transfer process and the work function values, not only for single hydrogen adsorption, but also for increasing number of adsorbed hydrogen.

Place, publisher, year, edition, pages
Elsevier BV, 2020
Keywords
Reaction coordinate, Hydrogen evolution reaction (HER), Mg3N2 monolayer, Charge transfer mechanism, Work function
National Category
Theoretical Chemistry
Research subject
Physics with spec. in Atomic, Molecular and Condensed Matter Physics
Identifiers
urn:nbn:se:uu:diva-381723 (URN)10.1016/j.ijhydene.2020.06.158 (DOI)000564759800002 ()
Funder
Carl Tryggers foundation Swedish Research CouncilStandUp
Note

Part of John Wärå´s doctoral thesis "Water Splitting Mechanism on 2D Catalytic Materials: DFT based Theoretical Investigations", 2019.

Available from: 2019-04-12 Created: 2019-04-12 Last updated: 2020-10-16Bibliographically approved
Yang, X., Banerjee, A. & Ahuja, R. (2020). Structural Insight of the Frailty of 2D Janus NbSeTe as an Active Photocatalyst. ChemCatChem, 12(23), 6013-6023
Open this publication in new window or tab >>Structural Insight of the Frailty of 2D Janus NbSeTe as an Active Photocatalyst
2020 (English)In: ChemCatChem, ISSN 1867-3880, E-ISSN 1867-3899, Vol. 12, no 23, p. 6013-6023Article in journal (Refereed) Published
Abstract [en]

A new family of 2D materials, Janus MTeSe (M=Nb, Mo, or W) pristine and defective monolayers have been investigated in this work as promising catalysts for hydrogen evolution reaction (HER) based on first-principles calculations. It has been observed that these Janus monolayers are dynamically and thermodynamically stable. Hybrid exchange-correlation functional (HSE06) based electronic structures reveal Janus NbTeSe is a polarized semiconductor with an indirect bandgap of 1.478 eV with excellent optical absorption capability near infra-red region. While MoTeSe and WTeSe monolayers are direct bandgap semiconductors with a suitable bandgap of 1.859 and 1.898 eV. The carrier effective masses and mobilities in MTeSe monolayer are also calculated. Subsequently, the catalytic activity of pristine as well as defective MTeSe for HER has been identified from the reaction coordinate based on the adsorption free energy (Delta GH*). It is noticed that the Nb based Janus layer has comparatively weak HER activity than its peers, group VIB transition metals, Mo, W based Janus layer. The Coulomb attraction between the hydrogen and the monolayer decreases with the increase of the inner atomic radius from Nb, Mo to W, which is one of the structural frailties of 2D Janus NbSeTe as an active photocatalyst. We have further analyzed electronic structures and charge density distributions of pristine and defective MTeSe with/without H adatom to unveil the reason of the catalytic inferiority for Nb based Janus layer over W and Mo based systems. This comparative study of Janus MTeSe monolayers with HSE06 would provide a deep understanding of Janus based HER catalyst.

Place, publisher, year, edition, pages
WILEY-V C H VERLAG GMBH, 2020
Keywords
2D monolayer, Defect, HER, Janus layer, water splitting
National Category
Materials Chemistry
Identifiers
urn:nbn:se:uu:diva-439117 (URN)10.1002/cctc.202000540 (DOI)000573136100001 ()
Funder
Swedish Research Council, 2016-06014
Available from: 2021-03-30 Created: 2021-03-30 Last updated: 2021-03-30Bibliographically approved
Johansson, M. B., Philippe, B., Banerjee, A., Phuyal, D., Mukherjee, S., Chakraborty, S., . . . Johansson, E. (2019). Cesium Bismuth Iodide Solar Cells from Systematic Molar Ratio Variation of CsI and BiI3. Inorganic Chemistry, 58(18), 12040-12052
Open this publication in new window or tab >>Cesium Bismuth Iodide Solar Cells from Systematic Molar Ratio Variation of CsI and BiI3
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2019 (English)In: Inorganic Chemistry, ISSN 0020-1669, E-ISSN 1520-510X, Vol. 58, no 18, p. 12040-12052Article in journal (Refereed) Published
Abstract [en]

Metal halide compounds with photovoltaic properties prepared from solution have received increased attention for utilization in solar cells. In this work, low-toxicity cesium bismuth iodides are synthesized from solution, and their photovoltaic and, optical properties as well as electronic and crystal structures are investigated. The X-ray diffraction patterns reveal that a CsI/BiI3 precursor ratio of 1.5:1 can convert pure rhombohedral BiI3 to pure hexagonal Cs3Bi2I9, but any ratio intermediate of this stoichiometry and pure BiI3 yields a mixture containing the two crystalline phases Cs3Bi2I9 and BiI3, with their relative fraction depending on the CsI/BiI3 ratio. Solar cells from the series of compounds are characterized, showing the highest efficiency for the compounds with a mixture of the two structures. The energies of the valence band edge were estimated using hard and soft X-ray photoelectron spectroscopy for more bulk and surface electronic properties, respectively. On the basis of these measurements, together with UV-vis-near-IR spectrophotometry, measuring the band gap, and Kelvin probe measurements for estimating the work function, an approximate energy diagram has been compiled clarifying the relationship between the positions of the valence and conduction band edges and the Fermi level.

Place, publisher, year, edition, pages
AMER CHEMICAL SOC, 2019
National Category
Inorganic Chemistry
Identifiers
urn:nbn:se:uu:diva-395308 (URN)10.1021/acs.inorgchem.9b01233 (DOI)000486565600024 ()31483638 (PubMedID)
Funder
Swedish Energy AgencySwedish Research CouncilSwedish Research Council FormasSwedish Foundation for Strategic Research
Available from: 2019-10-18 Created: 2019-10-18 Last updated: 2023-10-31Bibliographically approved
Klaa, K., Labidi, S., Banerjee, A., Chakraborty, S., Labidi, M., Amara, A., . . . Ahuja, R. (2019). Composition dependent tuning of electronic and magnetic properties in transition metal substituted Rock-salt MgO. Journal of Magnetism and Magnetic Materials, 475, 44-53
Open this publication in new window or tab >>Composition dependent tuning of electronic and magnetic properties in transition metal substituted Rock-salt MgO
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2019 (English)In: Journal of Magnetism and Magnetic Materials, ISSN 0304-8853, E-ISSN 1873-4766, Vol. 475, p. 44-53Article in journal (Refereed) Published
Abstract [en]

Full potential linearized augmented plane wave (FP-LAPW) method based on the density functional theory (DFT) is used to investigate the structural, electronic and magnetic properties of Fe and Ni (3d transition metal) substituted Rock-salt wide band gap insulator Mg1-xMxO (M = Fe, Ni). We have performed spin polarized calculations throughout this work with generalized gradient approximation (GGA) type exchange correlation functional. Additionally, the electronic structures and density of states are computed using modified Becke-Johnson (mBJ) potential based approximation with the inclusion of coulomb energy (U = 7 eV). Based on the Vegard's law and structural optimization, the lattice parameter and bulk modulus are found to be in good agreement with experimental values. Moreover, the analysis of electronic band structures reveals an insulating character for Ni substituted MgO while semiconducting and half-metallic character for Fe substituted case. It has been found that the p-d super-exchange interaction provides a ferromagnetic character due to the 3d transition metal impurities and oxygen atom. The observed p-d hybridization at the top of the valence band edge in this investigations could be useful for magneto-optic and spintronic applications.

Place, publisher, year, edition, pages
ELSEVIER SCIENCE BV, 2019
Keywords
FP-LAPW, mBJ plus U, P-d exchange interaction, Half-metallic, Magnetic moment
National Category
Condensed Matter Physics
Identifiers
urn:nbn:se:uu:diva-378617 (URN)10.1016/j.jmmm.2018.11.065 (DOI)000458152000008 ()
Funder
Swedish Research CouncilCarl Tryggers foundation
Available from: 2019-03-11 Created: 2019-03-11 Last updated: 2019-03-11Bibliographically approved
Banerjee, A. (2019). Materials Modelling for Energy Harvesting: From Conversion to Application through Storage. (Doctoral dissertation). Uppsala: Acta Universitatis Upsaliensis
Open this publication in new window or tab >>Materials Modelling for Energy Harvesting: From Conversion to Application through Storage
2019 (English)Doctoral thesis, comprehensive summary (Other academic)
Abstract [en]

In this Ph.D. thesis, ab initio density functional theory along with molecular dynamics and global optimization methods are used to unveil and understand the structures and properties of energy relevant materials. In this connection, the following applications are considered: i. electrocatalyst for solar fuel production through water splitting, ii. hybrid perovskite solar cell for generation of electrical energy and iii. Battery materials to store the electrical energy. The water splitting mechanism in terms of hydrogen evolution and oxygen evolution reactions (HER and OER) on the catalytic surfaces has been envisaged based on the free energy diagram, named reaction coordinate, of the reaction intermediates. The Ti-functionalized two-dimensional (2D) borophene monolayer has been emerged as a promising material for HER and OER mechanisms as compared to the pristine borophene sheet. Further investigation in the series of this noble metal free monolayer catalyst is 2D Al2C monolayer both in form of pristine and functionalized with nitrogen (N), phosphorous (P), boron (B), and sulphur (S). It has been observed that only B substituted Al2C shows very close to thermoneutral, that could be the most promising candidate for HER on functionalized Al2C monolayer. The adsorption of O* intermediate is stronger in S-substituted Al2C, whereas it is less strongly adsorbed on N-substituted Al2C. The subsequent consideration is being the case of n-type doping (W) along with Ti codoped in BiVO4 to enhance the efficiency of BiVO4 photoanode for water splitting. The determined adsorption energy and corresponding Gibbs free energies depict that the Ti site is energetically more favorable for water splitting. Moreover, the Ti site possesses a lower overpotential in the W–Ti codoped sample as compared to the mono-W doped sample. We have also explored the effect of mixed cation and mixed anion substitution in the hybrid perovskite in terms of structural stability, electronic properties and optical response of hybrid perovskite crystal structures. It has been found that the insertion of bromine (Br) into the system could modulate the stability of the Guanidinium lead iodide (GAPbI3) hybrid perovskite.  Moreover, the band gap of the mixed hybrid perovskite is increased with the inclusion of smaller Br anion while replacing partially the larger iodine (I) anion. Finally the electrochemical storage mechanism for Sodium (Na) and lithium (Li) ion insertion has been envisaged in inorganic electrode (eldfellite, NaFe(SO4)2) as well as in more sustainable organic electrode (di-lithium terephthalate, Li2TP). The full desodiation capability of the eldfellite enhances the capacity while the activation energies (higher than 1 eV) for the Na+ ion diffusion for the charged state lower the ionic insertion rate. The key factor as the variation of Li-O coordination in the terephthalate, for the disproportionation redox reaction in Li2TP is also identified.

Place, publisher, year, edition, pages
Uppsala: Acta Universitatis Upsaliensis, 2019. p. 96
Series
Digital Comprehensive Summaries of Uppsala Dissertations from the Faculty of Science and Technology, ISSN 1651-6214 ; 1760
Keywords
Materials Modelling, DFT, Energy Materials, Photocatalysis, HER and OER, Hybrid Perovskite Solar Cells, Stability, Thermodynamics and Kinetics in Na-ion battery, Organic Crystal Battery
National Category
Condensed Matter Physics Atom and Molecular Physics and Optics
Identifiers
urn:nbn:se:uu:diva-369695 (URN)978-91-513-0544-8 (ISBN)
Public defence
2019-02-15, 80101, Ångströmlaboratoriet, Lägerhyddsvägen 1, Uppsala, 09:15 (English)
Opponent
Supervisors
Available from: 2019-01-24 Created: 2018-12-19 Last updated: 2019-02-18
Minakshi, M., Mitchell, D. R. G., Baur, C., Chable, J., Barlow, A. J., Fichtner, M., . . . Ahuja, R. (2019). Phase evolution in calcium molybdate nanoparticles as a function of synthesis temperature and its electrochemical effect on energy storage. Nanoscale Advances, 1(2), 565-580
Open this publication in new window or tab >>Phase evolution in calcium molybdate nanoparticles as a function of synthesis temperature and its electrochemical effect on energy storage
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2019 (English)In: Nanoscale Advances, E-ISSN 2516-0230, Vol. 1, no 2, p. 565-580Article in journal (Refereed) Published
Abstract [en]

The design of a suitable electrode is an essential and fundamental research challenge in the field of electrochemical energy storage because the electronic structures and morphologies determine the surface redox reactions. Calcium molybdate (CaMoO4) was synthesized by a combustion route at 300 degrees C and 500 degrees C. We describe new findings on the behaviour of CaMoO4 and evaluate the influence of crystallinity on energy storage performance. A wide range of characterization techniques was used to obtain detailed information about the physical and morphological characteristics of CaMoO4. The characterization results enable the phase evolution as a function of the electrode synthesis temperature to be understood. The crystallinity of the materials was found to increase with increasing temperature but with no second phases observed. Molecular dynamics simulation of electronic structures correlated well with the experimental findings. These results show that to enable faster energy storage and release for a given surface area, amorphous CaMoO4 is required, while larger energy storage can be obtained by using crystalline CaMoO4. CaMoO4 has been evaluated as a cathode material in classical lithium-ion batteries recently. However, determining the surface properties in a sodium-ion system experimentally, combined with computational modelling to understand the results has not been reported. The superior electrochemical properties of crystalline CaMoO4 are attributed to its morphology providing enhanced Na+ ion diffusivity and electron transport. However, the presence of carbon in amorphous CaMoO4 resulted in excellent rate capability, suitable for supercapacitor applications.

Place, publisher, year, edition, pages
ROYAL SOC CHEMISTRY, 2019
National Category
Materials Chemistry
Identifiers
urn:nbn:se:uu:diva-393014 (URN)10.1039/c8na00156a (DOI)000479170600016 ()
Funder
Swedish Research CouncilCarl Tryggers foundation
Available from: 2019-09-19 Created: 2019-09-19 Last updated: 2022-02-10Bibliographically approved
Organisations
Identifiers
ORCID iD: ORCID iD iconorcid.org/0000-0002-3548-133x

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