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

Erstveröffentlichung

2013

Authors

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.2012.10.015

Faculties

Fakultät für Naturwissenschaften

Institutions

Institut für Theoretische Chemie

Subject 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

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