Theoretical investigation of exchange of N2 and H2 in sII clathrate hydrates

被引：7

作者：

Liu, Jinxiang ^{[1
]}

Hou, Jian ^{[2
]}

Xu, Jiafang ^{[2
]}

Liu, Haiying ^{[1
]}

Li, Shujuan ^{[1
]}

Chen, Gang ^{[1
]}

Zhang, Jun ^{[3
]}

机构：

[1] Univ Jinan, Sch Phys & Technol, Jinan 250022, Peoples R China

[2] China Univ Petr, Sch Petr Engn, Qingdao 266580, Peoples R China

[3] China Univ Petr, Coll Sci, Qingdao 266580, Peoples R China

来源：

CHEMICAL PHYSICS LETTERS | 2016年 / 660卷

基金：

中国国家自然科学基金;

关键词：

Replacement; Clathrate hydrate; Ab initio calculations; Molecular dynamics simulations; HYDROGEN STORAGE; MOLECULAR-DYNAMICS; POLYATOMIC-MOLECULES; METHANE HYDRATE; CH4; HYDRATE; CO2; AB-INITIO; DENSITY; STABILITY; ELECTRONEGATIVITY;

D O I：

10.1016/j.cplett.2016.08.046

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The replacement of N-2 with H-2 in sII clathrate hydrates was studied through ab initio calculations and molecular dynamics simulations. From the thermodynamic analysis, we suggest that the replacement is more likely to occur in the large cages than in the small cages. H-2 and N-2 can coexist in the same large cage or in the different cages, forming binary H-2-N-2 hydrates. Simulations show that the loading capacity of H-2 can reach up to similar to 4.4 wt% by the replacement method, indicating that the clathrate hydrates are a promising material for hydrogen storage under moderate conditions. (C) 2016 Elsevier B.V. All rights reserved.

引用

页码：266 / 271

页数：6

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