Grand canonical Monte Carlo simulation for hydrogen uptakes based on nanoporous NaBH4

被引：0

作者：

Ren Juan ^{[1
]}

Zhang Hong ^{[1
]}

Tang YongJian ^{[2
]}

Wu WeiDong ^{[2
]}

Wang ChaoYang ^{[2
]}

机构：

[1] Sichuan Univ, Coll Phys Sci & Technol, Chengdu 610065, Peoples R China

[2] China Acad Engn Phys, Res Ctr Laser Fus, Mianyang 621900, Peoples R China

来源：

SCIENCE CHINA-PHYSICS MECHANICS & ASTRONOMY | 2013年 / 56卷 / 08期

基金：

高等学校博士学科点专项科研基金; 中国国家自然科学基金;

关键词：

nanoporous; hydrogen storage; GCMC; NaBH4; ORGANIC FRAMEWORK MATERIALS; MOLECULAR SIMULATION; STORAGE CAPACITY; SODIUM-BOROHYDRIDE; CARBON; ADSORPTION; DIFFUSION; DENSITY; GENERATOR; CATALYST;

D O I：

10.1007/s11433-013-5140-3

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

A new hydrogen storage route of 3D nanoporous sodium borohydride (NPSB) generated by removing special atoms is proposed in this work. Three different size pores of NPSB-1 (7 ), NPSB-2 (10 ) and NPSB-3 (14 ) are presented, and the hydrogen storage capacities of these NPSBs are simulated by employing a grand canonical Monte Carlo (GCMC) procedure for a temperature range of 77-298 K and a pressure range of 0.1-100 bar. The effects of pore diameter, temperature and pressure on the hydrogen adsorption have been examined. The results show that the adsorption of hydrogen decreases and increases with increasing temperature and hydrogen pressure, respectively. It also reflects that the hydrogen adsorption capacities at higher pressures are dependent on pore diameter, while independent of pore diameter at lower pressures.

引用

页码：1525 / 1532

页数：8

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