| 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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Nørskov, Jens Kehlet
Technical University of Denmark
in Cooperation with on an Cooperation-Score of 37%
Topics
Publications (32/32 displayed)
- 2023Continuous-flow electrosynthesis of ammonia by nitrogen reduction and hydrogen oxidationcitations
- 2022Reversible Atomization and Nano-Clustering of Pt as a Strategy for Designing Ultra-Low-Metal-Loading Catalystscitations
- 2020Subsurface Nitrogen Dissociation Kinetics in Lithium Metal from Metadynamicscitations
- 2020Nitride or Oxynitride? Elucidating the Composition–Activity Relationships in Molybdenum Nitride Electrocatalysts for the Oxygen Reduction Reactioncitations
- 2019Electro-Oxidation of Methane on Platinum under Ambient Conditionscitations
- 2019An electronic structure descriptor for oxygen reactivity at metal and metal-oxide surfacescitations
- 2019Efficient Pourbaix diagrams of many-element compoundscitations
- 2017Machine-learning methods enable exhaustive searches for active Bimetallic facets and reveal active site motifs for CO2 reductioncitations
- 2017Rh-MnO Interface Sites Formed by Atomic Layer Deposition Promote Syngas Conversion to Higher Oxygenatescitations
- 2017Mechanistic insights into heterogeneous methane activationcitations
- 2016Automated Discovery and Construction of Surface Phase Diagrams Using Machine Learningcitations
- 2015Surface Tension Effects on the Reactivity of Metal Nanoparticlescitations
- 2014Hydrogen adsorption on bimetallic PdAu(111) surface alloyscitations
- 2014Discovery of a Ni-Ga catalyst for carbon dioxide reduction to methanolcitations
- 2014Nanoscale limitations in metal oxide electrocatalysts for oxygen evolutioncitations
- 2013First Principles Investigation of Zinc-anode Dissolution in Zinc-air Batteriescitations
- 2013Theoretical investigation of the activity of cobalt oxides for the electrochemical oxidation of watercitations
- 2013Direct observation of the oxygenated species during oxygen reduction on a platinum fuel cell cathodecitations
- 2013Density functional theory studies of transition metal nanoparticles in catalysis
- 2012CO hydrogenation to methanol on Cu–Ni catalystscitations
- 2012Universality in Oxygen Reduction Electrocatalysis on Metal Surfacescitations
- 2011Electrical conductivity in Li2O2 and its role in determining capacity limitations in non-aqueous Li-O2 batteriescitations
- 2011Trends in Metal Oxide Stability for Nanorods, Nanotubes, and Surfacescitations
- 2010Ammonia dynamics in magnesium ammine from DFT and neutron scatteringcitations
- 2010Ammonia dynamics in magnesium ammine from DFT and neutron scatteringcitations
- 2009Combinatorial Density Functional Theory-Based Screening of Surface Alloys for the Oxygen Reduction Reactioncitations
- 2009A CATALYST, A PROCESS FOR SELECTIVE HYDROGENATION OF ACETYLENE TO ETHYLENE AND A METHOD FOR THE MANUFACTURE OF THE CATALYST
- 2008Identification of non-precious metal alloy catalysts for selective hydrogenation of acetylenecitations
- 2007Discovery of technical methanation catalysts based on computational screeningcitations
- 2007Discovery of technical methanation catalysts based on computational screeningcitations
- 2007CO methanation over supported bimetallic Ni-Fe catalysts: From computational studies towards catalyst optimizationcitations
- 2003The stability of the hydroxylated (0001) surface of alpha-Al2O3citations
Places of action
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article
Theoretical investigation of the activity of cobalt oxides for the electrochemical oxidation of water
Abstract
<p>The presence of layered cobalt oxides has been identified experimentally in Co-based anodes under oxygen-evolving conditions. In this work, we report the results of theoretical investigations of the relative stability of layered and spinel bulk phases of Co oxides, as well as the stability of selected surfaces as a function of applied potential and pH. We then study the oxygen evolution reaction (OER) on these surfaces and obtain activity trends at experimentally relevant electro-chemical conditions. Our calculated volume Pourbaix diagram shows that β-CoOOH is the active phase where the OER occurs in alkaline media. We calculate relative surface stabilities and adsorbate coverages of the most stable low-index surfaces of β-CoOOH: (0001), (011Ì..2), and (101Ì..4). We find that at low applied potentials, the (101Ì..4) surface is the most stable, while the (011Ì..2) surface is the more stable at higher potentials. Next, we compare the theoretical overpotentials for all three surfaces and find that the (101Ì..4) surface is the most active one as characterized by an overpotential of η = 0.48 V. The high activity of the (101Ì..4) surface can be attributed to the observation that the resting state of Co in the active site is Co<sup>3+</sup> during the OER, whereas Co is in the Co<sup>4+</sup> state in the less active surfaces. Lastly, we demonstrate that the overpotential of the (101Ì..4) surface can be lowered further by surface substitution of Co by Ni. This finding could explain the experimentally observed enhancement in the OER activity of Ni <sub>y</sub>Co<sub>1-y</sub>O<sub>x</sub> thin films with increasing Ni content. All energetics in this work were obtained from density functional theory using the Hubbard-U correction.</p>