Adsorption and dissociation of hydrogen on MgO surface: A first-principles study

Journal of Alloys and Compounds

Volumn 480, Issue 2, 2009, Pages 788-793

  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

Computer simulations; Electronic properties; Gas solid reactions; Hydrogen absorbing materials

Indexed keywords

BRIDGE SITES; DISSOCIATION CHANNELS; FIRST-PRINCIPLES STUDY; GAS-SOLID REACTIONS; HYDROGEN ABSORBING MATERIALS; HYDROGEN MOLECULE; IN-DIFFUSION; MAGNESIUM OXIDES; MGO SURFACES; MINIMUM ENERGY; MOLECULAR ADSORPTION; MOLECULAR HYDROGEN; OCTAHEDRAL SITES; PERIODIC DENSITY FUNCTIONAL THEORY; REACTION BARRIERS; SUBSURFACE LAYER; SURFACE SITES; VERTICAL MODES;

ACTIVATION ENERGY; ATOMS; COMPUTER SIMULATION; DENSITY FUNCTIONAL THEORY; DIFFUSION; DIFFUSION BARRIERS; DISSOCIATION; ELECTRONIC PROPERTIES; GAS ABSORPTION; GAS ADSORPTION; GAS PERMEABLE MEMBRANES; HYDROGEN; MAGNESIUM; MAGNESIUM PRINTING PLATES; OXIDE FILMS; SURFACES;

SURFACE DIFFUSION;

EID: 67349209492     PISSN: 09258388     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jallcom.2009.02.086     Document Type: Article

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