Density functional theory study of hydrogenation mechanism in Fe-doped Mg(0 0 0 1) surface

Applied Surface Science

Volumn 255, Issue 12, 2009, Pages 6338-6344

  Wu, Guangxin ^a   Zhang, Jieyu ^a   Wu, Yongquan ^a   Li, Qian ^a   Chou, Kuochih ^a,b   Bao, Xinhua ^a  

^a SHANGHAI UNIVERSITY   (China)

^b UNIVERSITY OF SCIENCE AND TECHNOLOGY BEIJING   (China)

Author keywords

Adsorption energy; Density functional theory; Diffusion; Dissociation

Indexed keywords

ACTIVATION ENERGY; ATOMS; DIFFUSION; DIFFUSION BARRIERS; DISSOCIATION; HYDROGEN; MAGNESIUM; MAGNESIUM COMPOUNDS;

ADSORPTION ENERGIES; CALCULATION RESULTS; DENSITY FUNCTIONAL THEORY STUDIES; DISSOCIATION BARRIER; DISSOCIATION PATHWAYS; DISSOCIATIVE CHEMISORPTION; NUDGED ELASTIC BAND; RATE-CONTROLLING STEPS;

DENSITY FUNCTIONAL THEORY;

EID: 62349106582     PISSN: 01694332     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.apsusc.2009.02.012     Document Type: Article

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