Open AccessSimulation of hydrogen adsorption in molecular sieves
Author(s) -
Wei Dai,
Luo Jiang-shan,
Tang Yongjian,
Chaoyang Wang,
Shanjun Chen,
Weiguo Sun
Publication year - 2009
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.58.1890
Subject(s) - molecular sieve , hydrogen storage , adsorption , hydrogen molecule , hydrogen , monte carlo method , work (physics) , materials science , grand canonical ensemble , chemical engineering , thermodynamics , chemistry , physics , organic chemistry , mathematics , engineering , statistics
The adsorption of hydrogen in AFS and AST molecular sieves are studied using grand canonical Monte Carlo GCMC technique in this paper. Dubinin-AstakhovDAmethod was employed to analyzed the physical reasons which affect the storage of hydrogen. The work in this paper facilitates direct rational design and synthesis of the materials which apply to storage of hydrogen, and provide a powerful theoretical support to improve the hydrogen storage capability of the materials.