First-principles study of H2 adsorption and dissociation on Zr(0 0 0 1)

Journal of Nuclear Materials

Volumn 418, Issue 1-3, 2011, Pages 159-164

  Zhang, Peng ^a,b   Wang, Shuang Xi ^c   Zhao, Jian ^d   He, Chao Hui ^a   Zhang, Ping ^b  

^a XI'AN JIAOTONG UNIVERSITY   (China)

^b INSTITUTE OF APPLIED PHYSICS AND COMPUTATIONAL MATHEMATICS   (China)

^c INSTITUTE OF SEMICONDUCTORS   (China)

^d CHINA UNIVERSITY OF MINING AND TECHNOLOGY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

ADIABATIC POTENTIAL ENERGY SURFACE; CHARGE REDISTRIBUTION; DISSOCIATION PROCESS; DISSOCIATIVE ADSORPTION; FIRST-PRINCIPLES STUDY; GENERALIZED GRADIENT APPROXIMATIONS; GEOMETRY OPTIMIZATION; HYDROGEN ATOMS; MACROSCOPIC PHENOMENA; MINIMUM ENERGY PATHS; MOLECULAR ADSORPTION; MOLECULAR STATE; NUDGED ELASTIC BAND METHODS; PARALLEL CHANNEL; STABLE EQUILIBRIUM; SUPERCELL APPROACH; TRANSITION STATE; ZIRCONIUM METAL;

ADSORPTION; CHEMISORPTION; DENSITY FUNCTIONAL THEORY; ELECTRONIC PROPERTIES; HYDROGEN; POTENTIAL ENERGY; POTENTIAL ENERGY SURFACES; QUANTUM CHEMISTRY; ZIRCONIUM;

DISSOCIATION;

EID: 80053561732     PISSN: 00223115     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jnucmat.2011.06.029     Document Type: Article

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