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Ab Initio Molecular Dynamics Simulations of the Adsorption of H 2 on Palladium Surfaces
Author(s) -
Groß Axel
Publication year - 2010
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.200900818
Subject(s) - palladium , adsorption , chemistry , hydrogen , dissociation (chemistry) , molecular dynamics , chemical physics , ab initio , ab initio quantum chemistry methods , metal , molecule , hydrogen storage , computational chemistry , catalysis , organic chemistry
The interaction of hydrogen with palladium surfaces represents a model system for the study of the adsorption and absorption at metal surfaces. Theoretical gas–surface dynamics studies have usually concentrated on the adsorption dynamics on clean surfaces. Only recently has it become possible, based on advances in electronic structure codes and improvements in computer power, to address the much more complex problem of the adsorption dynamics on precovered surfaces. Herein, recent ab initio molecular dynamics studies are discussed that address the adsorption dynamics of hydrogen molecules on hydrogen‐ and sulfur‐precovered Pd surfaces. In addition, the relaxation dynamics of the hydrogen atoms after the dissociation on clean Pd(100) are presented.