Hydrogen storage in BC3 composite single-walled nanotube: A combined density functional theory and Monte Carlo investigation

Chinese Physics B

Volumn 19, Issue 3, 2010, Pages

  Liu, Xiu Ying ^a,b   Wang, Chao Yang ^b   Tang, Yong Jian ^b   Sun, Wei Guo ^c   Wu, Wei Dong ^b  

^a HENAN UNIVERSITY OF TECHNOLOGY   (China)

^b RESEARCH CENTER OF LASER FUSION   (China)

^c SICHUAN UNIVERSITY   (China)

Author keywords

BC3 composite nanotube; Density functional theory (DFT); Grand canonical Monte Carlo method (GCMC); Hydrogen storage

Indexed keywords

A-DENSITY; ADSORPTION SITE; COMPOSITE NANOTUBES; CONTOUR PLOT; DENSITY FUNCTIONAL THEORY (DFT); DFT CALCULATION; ELECTRON DENSITIES; GCMC SIMULATION; GRAND CANONICAL MONTE CARLO; GRAND CANONICAL MONTE CARLO SIMULATION; HYDROGEN ADSORPTION; HYDROGEN STORAGE CAPACITIES; MOLECULAR HYDROGEN; MONTE CARLO; PHYSISORPTION ENERGY; SINGLE-WALLED; SINGLE-WALLED NANOTUBE; STORAGE CAPACITY; WEIGHT PERCENTAGES;

CARBON NANOTUBES; COMPUTER SIMULATION; DENSITY FUNCTIONAL THEORY; GAS ADSORPTION; HYDROGEN; MONTE CARLO METHODS; PHYSISORPTION; PROBABILITY DENSITY FUNCTION; SULFUR COMPOUNDS;

HYDROGEN STORAGE;

EID: 77949720376     PISSN: 16741056     EISSN: None     Source Type: Journal    
DOI: 10.1088/1674-1056/19/3/036103     Document Type: Article

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