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Challenges in the first-principles description of reactions in electrocatalysis

Erstveröffentlichung
2011
Authors
Schnur, Sebastian
Gross, Axel
Wissenschaftlicher Artikel


Published in
Catalysis Today ; 165 (2011), 1. - S. 129-137. - ISSN 0920-5861. - eISSN 1873-4308
Link to publication
https://dx.doi.org/10.1016/j.cattod.2010.11.071
Faculties
Fakultät für Naturwissenschaften
Institutions
Institut für Theoretische Chemie
Subject headings
[Free subject headings]: Computer simulations | Density functional calculations | Molecular dynamics | Sticking | Energy dissipation | Hydrogen | Palladium | Low index single crystal surface | MOLECULAR-DYNAMICS SIMULATION | HYDROGEN ADSORPTION | DISSOCIATIVE ADSORPTION | BIMETALLIC SYSTEMS | LOCAL REACTIVITY | SURFACE SCIENCE | LIQUID WATER | METAL | CHARGE | PD
[DDC subject group]: DDC 540 / Chemistry & allied sciences | DDC 620 / Engineering & allied operations

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