| 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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Vegge, Tejs
Technical University of Denmark
in Cooperation with on an Cooperation-Score of 37%
Topics
Publications (36/36 displayed)
- 2024Exploring the electronic properties and oxygen vacancy formation in SrTiO 3 under straincitations
- 2024Exploring the electronic properties and oxygen vacancy formation in SrTiO3 under straincitations
- 2023Structural and electronic properties of double wall MoSTe nanotubescitations
- 2022Dual Role of Mo 6 S 8 in Polysulfide Conversion and Shuttle for Mg–S Batteriescitations
- 2022Modeling the Solid Electrolyte Interphase:Machine Learning as a Game Changer?citations
- 2022Phase-Field Investigation of Lithium Electrodeposition at Different Applied Overpotentials and Operating Temperaturescitations
- 2022Dual Role of Mo<sub>6</sub>S<sub>8</sub> in Polysulfide Conversion and Shuttle for Mg–S Batteriescitations
- 2022Modeling the Solid Electrolyte Interphasecitations
- 2021Band structure of MoSTe Janus nanotubescitations
- 2021Band structure of MoSTe Janus nanotubescitations
- 2020Multi‐Electron Reactions Enabled by Anion‐Based Redox Chemistry for High‐Energy Multivalent Rechargeable Batteriescitations
- 2020Materials for hydrogen-based energy storage – past, recent progress and future outlookcitations
- 2020Multi-electron reactions enabled by anion-participated redox chemistry for high-energy multivalent rechargeable batteriescitations
- 2020Multi‐electron reactions enabled by anion‐based redox chemistry for high‐energy multivalent rechargeable batteries
- 2019The influence of silica surface groups on the Li-ion conductivity of LiBH4/SiO2 nanocompositescitations
- 2019Improved cycling stability in high-capacity Li-rich vanadium containing disordered rock salt oxyfluoride cathodescitations
- 2018Comparative DFT+U and HSE Study of the Oxygen Evolution Electrocatalysis on Perovskite Oxidescitations
- 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
- 2015Identifying Activity Descriptors for CO2 Electro-Reduction to Methanol on Rutile (110) Surfaces
- 2015Nanoconfined LiBH 4 as a Fast Lithium Ion Conductorcitations
- 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
- 2014Ionic conductivity and the formation of cubic CaH 2 in the LiBH 4 -Ca(BH 4 ) 2 compositecitations
- 2014Ionic conductivity and the formation of cubic CaH2 in the LiBH4-Ca(BH4)2 compositecitations
- 2014Temperature- and Pressure-Induced Changes in the Crystal Structure of Sr(NH3)8Cl2citations
- 2013First Principles Investigation of Zinc-anode Dissolution in Zinc-air Batteriescitations
- 2012The atomic structure of protons and hydrides in Sm1.92Ca0.08Sn2O7-δ pyrochlore from DFT calculations and FTIR spectroscopycitations
- 2012Dynamical Properties of a Ru/MgAl2O4 Catalyst during Reduction and Dry Methane Reformingcitations
- 2010Combined in situ small and wide angle X-ray scattering studies of TiO2 nano-particle annealing to 1023 Kcitations
- 2010Ammonia dynamics in magnesium ammine from DFT and neutron scatteringcitations
- 2010Ammonia dynamics in magnesium ammine from DFT and neutron scatteringcitations
- 2007Nanoscale structural characterization of Mg(NH 3 ) 6 Cl 2 during NH 3 desorption:An in situ small angle X-ray scattering studycitations
- 2007Nanoscale structural characterization of Mg(NH3)6Cl2 during NH3 desorptioncitations
- 2006Dehydrogenation kinetics of air-exposed MgH2/Mg2Cu and MgH2/MgCu2 studied with in situ X-ray powder diffractioncitations
- 2004Dehydrogenation kinetics for pure and nickel-doped magnesium hydride investigated by in-situ, time-resolved powder diffraction (poster)
Places of action
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article
Comparative DFT+U and HSE Study of the Oxygen Evolution Electrocatalysis on Perovskite Oxides
Abstract
The most common method for incorporating strong electron correlations iseither to apply the Hubbard U correction on top of standard densityfunctional theory calculations (DFT) or to use hybrid functionals. Inthis study, we elucidate the sensitivity of the Hubbard U correction inthe PBE+U functional and the amount of exact exchange, α, in the hybridHSE functional on the structural stability, catalytic activity andelectronic conductivity of pure and doped perovskite oxides, ABO3, (A =La, Ca, Sr and Ba, B = Cr, Mn, Fe, Co, Ni and Cu) for oxygen evolutionelectrocatalysis. We find a strong dependence of heat of formations andreaction overpotentials for a range of U = 0, 3 and 5 eV and α = 0,0.15, 0.25, 0.35 values investigated in this study, which we attributeprimarily to changes in the oxidation state of B cations. If the valenceof B cations in the perovskite and reference oxide is the same, thenthe U- and α dependence is very small. On the other hand, if thevalences are different then heat of formations can change by as much as 1eV. As the oxidation state of a surface metal ion depends on adsorbedintermediate and nature of the element, similar differences in energiesappear in the calculated reaction overpotentials for oxygen evolution.The large U and α dependence sets serious constraints on the use ofDFT+U and HSE methods for assessing stabilities and catalytic activitiesof perovskite oxides. In addition, the large α dependence raises thequestion whether HSE calculations can improve sufficiently the accuracyof DFT+U results for multi-step electrochemical reactions to justify theexcess computational cost. Although we have investigated only oneparticular class of catalysts and one electrochemical reaction, theresults of this study can expectedly be generalized to other stronglycorrelated systems in which the oxidation state of the surface changesduring reaction. The influence of U on the electronic conductivity issignificant only in cases where it qualitatively changes the electronicstructure, by e.g. opening the band-gap. From a combinatorial analysison pure and doped oxides, we identify electronically conductivecatalysts classified according to different electron conduction types:intrinsic conductivity (Fe4+, Co3+(intermediate spin, IS) and Ni3+),electron polaron hopping (along Mn3+-O-Mn4+ chains) and charge transportthrough holes in the valence band.