| 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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Koper, Mtm Marc
in Cooperation with on an Cooperation-Score of 37%
Topics
Publications (13/13 displayed)
- 2022Electrochemical CO2 Reduction on Gas Diffusion Electrodescitations
- 2020CO2electroreduction on bimetallic Pd-In nanoparticlescitations
- 2020Cathodic Disintegration as an Easily Scalable Method for the Production of Sn-and Pb-Based Catalysts for CO2Reductioncitations
- 2019Structural principles to steer the selectivity of the electrocatalytic reduction of aliphatic ketones on platinumcitations
- 2019Mechanistic study of the electrosynthesis of propylene carbonate from propylene oxide and CO2 on copper electrodescitations
- 2018Spectroscopic investigation of the electrosynthesis of diphenyl carbonate from CO and phenol on gold electrodescitations
- 2017Spectroscopic observation of a hydrogenated CO dimer intermediate during CO reduction on Cu(100) electrodescitations
- 2017Structure- and potential-dependent cation effects on CO reduction at copper single-crystal electrodescitations
- 2016In situ spectroscopic study of CO2 electroreduction at copper electrodes in acetonitrilecitations
- 2008Cubic MgH2 stabilized by alloying with transition metals : a density functional theory studycitations
- 2005CO oxidation on stepped Rh[n(111)x(111)] single crystal electrodes: Anion effects on CO surface mobilitycitations
- 2003Stripping voltammetry and chronoamperometry of an adsorbed species with repulsive lateral interactionscitations
- 2002Dynamics of CO at the solid/liquid interface studied by modeling and simulation of CO electro-oxidation on Pt and PtRu electrodescitations
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article
Cubic MgH2 stabilized by alloying with transition metals : a density functional theory study
Abstract
The stability of two crystallographic modifications of Mg-transition metal (Sc, Ti, Zr, Hf) dihydrides was studied using density functional theory. Beyond a certain transition metal content, the rutile structure characteristic of pure MgH2 is no longer stable, and the hydride transforms into a fluorite-type structure, similar to that of the transition metal dihydride. The transition point for both Mg–Sc and Mg–Ti hydrides is estimated to be at 20 at.% Sc/Ti, which is in very good agreement with previous experimental studies. For Mg–Zr and Mg–Hf, no experimental data are available for comparison, so the calculations have a predictive value for these systems. For Zr and Hf, the transition point is predicted to be at lower transition metal content than for Sc and Ti, at 13 at.%. This means that the Mg–Zr hydride is also of practical importance, because a fluorite structured hydride is predicted with a hydrogen content in excess of 6 wt.%.