Density functional and dynamics study of the dissociative adsorption of hydrogen on Mg (0 0 0 1) surface

Surface Science

Volumn 603, Issue 2, 2009, Pages 304-310

  Kecik, D ^a   Aydinol, M K ^a  

^a MIDDLE EAST TECHNICAL UNIVERSITY   (Turkey)

Author keywords

Density functional calculations; Hydrogen adsorption; Magnesium hydride; Molecular dynamics

Indexed keywords

ADSORPTION; ALLOYING ELEMENTS; DENSITY FUNCTIONAL THEORY; DYNAMICS; HYDROGEN; LIGHT METALS; MAGNESIUM; MAGNESIUM PRINTING PLATES; MOLECULAR DYNAMICS; MOLYBDENUM; NONMETALS; QUANTUM CHEMISTRY; SULFUR COMPOUNDS; TRANSITION METALS;

4D TRANSITION METALS; ADSORPTION CHARACTERISTICS; ADSORPTION ENERGIES; CHARGE DENSITY DIFFERENCES; DENSITY DISTRIBUTIONS; DENSITY FUNCTIONAL CALCULATIONS; DISSOCIATIVE ADSORPTIONS; DYNAMIC CALCULATIONS; FIRST PRINCIPLES; FIRST PRINCIPLES STUDIES; HYDROGEN ADSORPTION; HYDROGEN ATOMS; HYDROGEN MOLECULES; MAGNESIUM HYDRIDE; MAGNESIUM SURFACES; MOLECULAR DYNAMICS METHODS; MOLECULAR DYNAMICS SIMULATIONS; SURFACE ADSORPTIONS; SURFACE CONFIGURATIONS;

GAS ADSORPTION;

EID: 58249118010     PISSN: 00396028     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.susc.2008.11.017     Document Type: Article

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