Challenges in the first-principles description of reactions in electrocatalysis

Erstveröffentlichung
2011
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Wissenschaftlicher Artikel


Authors
Schnur, Sebastian
Gross, Axel
Faculties
Fakultät für Naturwissenschaften
Institutions
Institut für Theoretische Chemie
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
Keywords
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
Dewey Decimal Group
DDC 540 / Chemistry & allied sciences
DDC 620 / Engineering & allied operations
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