First-principles study of the H2 splitting processes on pure and transition-metal-doped Al (111) surfaces

International Journal of Hydrogen Energy

Volumn 36, Issue 20, 2011, Pages 12742-12752

  Peng, Qi ^a   Chen, Gang ^a,b   Kang, Lijing ^a   Mizuseki, Hiroshi ^a   Kawazoe, Yoshiyuki ^a  

^a TOHOKU UNIVERSITY   (Japan)

^b UNIVERSITY OF JINAN   (China)

Author keywords

Aluminum; DFT; First principles calculation; Hydrogen; Surface

Indexed keywords

CATALYSIS EFFECTS; DFT; FIRST-PRINCIPLES CALCULATION; FIRST-PRINCIPLES STUDY; NUDGED ELASTIC BAND; ORBITALS; REACTION PATHWAYS; SPLITTING ENERGY; SPLITTING PROCESS; SURFACE REDUCTION;

ALUMINUM; HYDROGEN; SURFACES; TRANSITION METALS;

CALCULATIONS;

EID: 80052938927     PISSN: 03603199     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.ijhydene.2011.07.052     Document Type: Article

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