| People | Locations | Statistics |
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| Naji, M. |
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| Motta, Antonella |
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| Aletan, Dirar |
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| Mohamed, Tarek |
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| Ertürk, Emre |
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| Taccardi, Nicola |
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| Kononenko, Denys |
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| Petrov, R. H. | Madrid |
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| Alshaaer, Mazen | Brussels |
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| Bih, L. |
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| Casati, R. |
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| Muller, Hermance |
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| Kočí, Jan | Prague |
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| Šuljagić, Marija |
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| Kalteremidou, Kalliopi-Artemi | Brussels |
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| Azam, Siraj |
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| Ospanova, Alyiya |
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| Blanpain, Bart |
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| Ali, M. A. |
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| Popa, V. |
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| Rančić, M. |
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| Ollier, Nadège |
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| Azevedo, Nuno Monteiro |
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| Landes, Michael |
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| Rignanese, Gian-Marco |
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García Lastra, Juan Maria
in Cooperation with on an Cooperation-Score of 37%
Topics
Publications (15/15 displayed)
- 2023Unveiling the plating-stripping mechanism in aluminum batteries with imidazolium-based electrolytescitations
- 2022Dual Role of Mo 6 S 8 in Polysulfide Conversion and Shuttle for Mg–S Batteriescitations
- 2021Computational design of ductile magnesium alloy anodes for magnesium ion batteriescitations
- 2020Multi‐Electron Reactions Enabled by Anion‐Based Redox Chemistry for High‐Energy Multivalent Rechargeable Batteriescitations
- 2020Multi-electron reactions enabled by anion-participated redox chemistry for high-energy multivalent rechargeable batteriescitations
- 2018Comparative DFT+U and HSE Study of the Oxygen Evolution Electrocatalysis on Perovskite Oxidescitations
- 2018Machine learning-based screening of complex molecules for polymer solar cellscitations
- 2016A Density Functional Theory Study of the Ionic and Electronic Transport Mechanisms in LiFeBO3 Battery Electrodescitations
- 2016A Density Functional Theory Study of the Ionic and Electronic Transport Mechanisms in LiFeBO 3 Battery Electrodescitations
- 2015Effect of Sb Segregation on Conductance and Catalytic Activity at Pt/Sb-Doped SnO2 Interface: A Synergetic Computational and Experimental Studycitations
- 2015Effect of Sb Segregation on Conductance and Catalytic Activity at Pt/Sb-Doped SnO 2 Interface: A Synergetic Computational and Experimental Studycitations
- 2013Stability and bandgaps of layered perovskites for one- and two-photon water splittingcitations
- 2012Understanding Periodic Dislocations in 2D Supramolecular Crystals: The PFP/Ag(111) Interfacecitations
- 2010Optical to ultraviolet spectra of sandwiches of benzene and transition metal atoms: Time dependent density functional theory and many-body calculationscitations
- 2010Graphene on metals: A van der Waals density functional studycitations
Places of action
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article
Stability and bandgaps of layered perovskites for one- and two-photon water splitting
Abstract
Direct production of hydrogen from water and sunlight requires stable and abundantly available semiconductors with well positioned band edges relative to the water red-ox potentials. We have used density functional theory (DFT) calculations to investigate 300 oxides and oxynitrides in the Ruddlesden–Popper phase of the layered perovskite structure. Based on screening criteria for the stability, bandgaps and band edge positions, we suggest 20 new materials for the light harvesting photo-electrode of a one-photon water splitting device and 5 anode materials for a two-photon device with silicon as photo-cathode. In addition, we explore a simple rule relating the bandgap of the perovskite to the number of octahedra in the layered structure and the B-metal ion. Finally, the quality of the GLLB-SC potential used to obtain the bandgaps, including the derivative discontinuity, is validated against G 0 W 0 @LDA gaps for 20 previously identified oxides and oxynitrides in the cubic perovskite structure.