First-principles calculations of hydrogen molecule adsorption on Ti (0 0 0 1)-(2 × 1) surface

Applied Surface Science

Volumn 255, Issue 17, 2009, Pages 7512-7516

  Guo, J X ^a   Guan, L ^a   Bian, F ^a   Li, Q ^a   Geng, B ^a   Wang, Y L ^a   Zhao, Q X ^a   Liu, B T ^a  

^a HEBEI UNIVERSITY   (China)

Author keywords

Density functional theory; Dissociation; Hydrogen molecule; Surface; Ti (0 0 0 1)

Indexed keywords

ATOMS; BOND LENGTH; CALCULATIONS; DENSITY FUNCTIONAL THEORY; DISSOCIATION; ELECTRONIC STRUCTURE; HYDROGEN; MOLECULES; QUANTUM THEORY; SURFACES; TITANIUM;

ADSORPTION ENERGIES; ADSORPTION PROCESS; ATOM ADSORPTION; FIRST-PRINCIPLES CALCULATION; GENERALIZED GRADIENT APPROXIMATIONS; HYDROGEN MOLECULE; STABLE CONFIGURATION; STEERING EFFECTS;

GAS ADSORPTION;

EID: 67349248124     PISSN: 01694332     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.apsusc.2009.03.095     Document Type: Article

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