Comparison of reactivity on step and terrace sites of Pd (3 3 2) surface for the dissociative adsorption of hydrogen: A quantum chemical molecular dynamics study

Applied Surface Science

Volumn 257, Issue 24, 2011, Pages 10503-10513

  Ahmed, Farouq ^a   Nagumo, Ryo ^a   Miura, Ryuji ^a   Ai, Suzuki ^a   Tsuboi, Hideyuki ^a   Hatakeyama, Nozomu ^a   Endou, Akira ^a   Takaba, Hiromitsu ^a   Kubo, Momoji ^a   Miyamoto, Akira ^a  

^a TOHOKU UNIVERSITY   (Japan)

Author keywords

Adsorption; Dissociation; Quantum chemical molecular dynamics method; Surface defects

Indexed keywords

ADSORPTION; ATOMS; CATALYSIS; DISSOCIATION; ELECTRONIC STRUCTURE; HYDROGEN; MOLECULAR DYNAMICS; QUANTUM CHEMISTRY; SURFACE DEFECTS;

ADSORBED HYDROGEN; DIFFUSION EXPERIMENTS; DIRECTIONAL DEPENDENCE; DISSOCIATIVE ADSORPTION; ELECTRONIC STRUCTURE CALCULATIONS; QUANTUM CHEMICAL MOLECULAR DYNAMICS; STATE-OF-THE-ART METHODS; SURFACE HYDROGEN;

GAS ADSORPTION;

EID: 80052925150     PISSN: 01694332     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.apsusc.2011.07.028     Document Type: Article

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