Modeling of hydrogen vacancy for dissociative adsorption of H2 on Pd (1 1 1) surface by a quantum chemical molecular dynamics

Catalysis Today

Volumn 164, Issue 1, 2011, Pages 16-22

  Ahmed, Farouq ^a   Alam, Md Khorshed ^a   Miura, Ryuji ^a   Suzuki, Ai ^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

Hydrogen dissociative adsorption; Influence of surface hydrogen vacancy; UA QCMD

Indexed keywords

DIRECT OBSERVATION; DISSOCIATIVE ADSORPTION; DIVACANCY SITES; HYDROGEN VACANCIES; INFLUENCE OF SURFACE HYDROGEN VACANCY; PD(1 1 1); QUANTUM CHEMICAL MOLECULAR DYNAMICS; UA-QCMD; VACANCY MODELS;

COMPUTER SIMULATION; DISSOCIATION; ELECTRONIC STRUCTURE; HYDROGEN; MOLECULAR DYNAMICS; PALLADIUM; QUANTUM CHEMISTRY; VACANCIES;

GAS ADSORPTION;

EID: 79955065404     PISSN: 09205861     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cattod.2010.10.009     Document Type: Conference Paper

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