First principles calculations of the adsorption and diffusion of hydrogen on Fe(1 0 0) surface and in the bulk

Catalysis Today

Volumn 105, Issue 1 SPEC. ISS., 2005, Pages 44-65

  Sorescu, Dan C ^a  

^a NATIONAL ENERGY TECHNOLOGY LABORATORY   (United States)

Author keywords

Chemisorption; Density functional theory periodic calculations; Diffusion; Hydrogen; Iron

Indexed keywords

ACTIVATION ENERGY; ADSORPTION; BINDING ENERGY; CHEMISORPTION; DIFFUSION; GRADIENT METHODS; IRON; LOW ENERGY ELECTRON DIFFRACTION; PHOTOELECTRON SPECTROSCOPY; PROBABILITY DENSITY FUNCTION; SURFACE STRUCTURE;

DENSITY-FUNCTIONAL THEORY PERIODIC CALCULATIONS; ENERGY PATHWAYS; HYDROGEN ADSORPTION; THERMAL DESORPTION SPECTROSCOPY (TDS);

HYDROGEN;

EID: 20544448178     PISSN: 09205861     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cattod.2005.04.010     Document Type: Article

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