Challenges in the first-principles description of reactions in electrocatalysis

Erstveröffentlichung
2011Authors
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.2010.11.071Faculties
Fakultät für NaturwissenschaftenInstitutions
Institut für Theoretische ChemieSubject 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