Hydrogen adsorption on and diffusion through MoS2 monolayer: First-principles study

International Journal of Hydrogen Energy

Volumn 37, Issue 19, 2012, Pages 14323-14328

  Keong Koh, Eugene Wai ^a   Chiu, Cheng Hsin ^a   Lim, Yao Kun ^a   Zhang, Yong Wei ^b   Pan, Hui ^b  

^a NATIONAL UNIVERSITY OF SINGAPORE   (Singapore)

^b INSTITUTE OF HIGH PERFORMANCE COMPUTING   (Singapore)

Author keywords

First principles calculations; Hydrogen adsorption and diffusion; MoS2 monolayer; Strain

Indexed keywords

APPLIED STRAIN; ENHANCED CONDUCTIVITY; FIRST-PRINCIPLES CALCULATION; FIRST-PRINCIPLES STUDY; HEXAGON RINGS; HIGH-ENERGY BARRIERS; HYDROGEN ADSORPTION; HYDROGEN ATOMS; HYDROGEN MOLECULE; MECHANICAL DEFORMATION; MECHANICAL VALVES;

ATOMS; CALCULATIONS; DENSITY FUNCTIONAL THEORY; DIFFUSION; ENERGY BARRIERS; HYDROGEN; MOLYBDENUM COMPOUNDS; STRAIN; VALVES (MECHANICAL);

MONOLAYERS;

EID: 84866097189     PISSN: 03603199     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.ijhydene.2012.07.069     Document Type: Article

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