Simulation of hydrogen adsorption in molecular sieves | Zendy

Wei Dai | Zendy; Luo Jiang-shan | Zendy; Yongjian Tang | Zendy; Wang Chaoyang | Zendy; Shanjun Chen | Zendy; Sun Weiguo | Zendy

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Simulation of hydrogen adsorption in molecular sieves

Author(s) -

Wei Dai,

Luo Jiang-shan,

Yongjian Tang,

Wang Chaoyang,

Shanjun Chen,

Sun Weiguo

Publication year - 2009

Publication title -

acta physica sinica

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.

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