Ab initio molecular dynamics study of H-2 adsorption on sulfur- and chlorine-covered Pd(100)

Erstveröffentlichung
2013Authors
Gross, Axel
Wissenschaftlicher Artikel
Published in
Surface Science ; 608 (2013). - S. 249-254. - ISSN 0039-6028
Link to publication
https://dx.doi.org/10.1016/j.susc.2012.10.015Faculties
Fakultät für NaturwissenschaftenInstitutions
Institut für Theoretische ChemieSubject headings
[Free subject headings]: Palladium | Hydrogen | Density functional theory calculations | Poisoning | Adsorption dynamics | Subsurface penetration | GENERALIZED GRADIENT APPROXIMATION | TOTAL-ENERGY CALCULATIONS | AUGMENTED-WAVE METHOD | ELASTIC BAND METHOD | DISSOCIATIVE ADSORPTION | QUANTUM DYNAMICS | HYDROGEN DISSOCIATION | SURFACE-REACTION | METAL-SURFACES | SADDLE-POINTS[DDC subject group]: DDC 530 / Physics | DDC 540 / Chemistry & allied sciences