碳气凝胶储氢性能的理论研究

doi:10.19596/j.cnki.1001-246x.7938

计算物理 ›› 2019, Vol. 36 ›› Issue (6): 749-756.DOI: 10.19596/j.cnki.1001-246x.7938

• • 上一篇

碳气凝胶储氢性能的理论研究

任娟¹, 张宁超², 刘萍萍³

1. 西安工业大学理学院, 陕西西安 710021;
2. 西安工业大学电子信息科学与技术学院, 陕西, 西安 710021;
3. 长江师范学院材料科学与工程学院, 重庆 408000

收稿日期:2018-08-01 修回日期:2018-10-13 出版日期:2019-11-25 发布日期:2019-11-25
作者简介:任娟(1986-),女,博士,研究方向为维纳米材料及储氢材料计算模拟,E-mail:renjuan@xatu.edu.cn
基金资助:
陕西省教育厅自然科学专项（17JK0366）及陕西省科技厅自然科学专项（2018JQ1042）资助项目

Theoretical Study on Hydrogen Storage Properties of Carbon Aerogels

REN Juan¹, ZHANG Ningchao², LIU Pingping³

1. School of Science, Xi'an Technological University, Xi'an, Shanxi 710021, China;
2. College of Electronics and Information Engineering, Xi'an, Shanxi 710021, China;
3. College of Materials and Engineering, Yangtze Normal University, Chongqing 408000, China

Received:2018-08-01 Revised:2018-10-13 Online:2019-11-25 Published:2019-11-25

摘要/Abstract

摘要： 采用基于Metropolis蒙特卡罗和Reverse蒙特卡罗的杂化逆向蒙特卡罗方法，构建碳气凝胶的微孔结构模型，根据碳气凝胶的介孔尺寸构建介孔模型.设计不同形状、不同孔径的介孔模型，使用巨正则蒙特卡罗方法详细模拟在298 K和77 K下的储氢量.结果显示，在77 K时，所设计的碳气凝胶的储氢量几乎是室温下的4倍.在77 K，100 bar时，储氢量最高可达到11.12 wt%和45.68 g·L^-1.

关键词: 碳气凝胶, 储氢, 巨正则蒙特卡罗方法

Abstract: A model of microporous carbon is made with hybrid reverse Monte Carlo method based on Metropolis and Reverse Monte Carlo. We design shape and size of mesoporous model. Hydrogen storage capacities are studied with the method of grand canonical Monte Carlo. At 77K, hydrogen storage capacity of designed carbon aerogels is almost four times than that at room temperature. The highest hydrogen storage capacities of designed carbon aerogels are 11.12 wt% and 45.68 g·L^-1 at 77K and 100 bar, respectively.

Key words: carbon aerogels, hydrogen storage capacity, grand canonical Monte Carlo

中图分类号:

O469

任娟, 张宁超, 刘萍萍. 碳气凝胶储氢性能的理论研究[J]. 计算物理, 2019, 36(6): 749-756.

REN Juan, ZHANG Ningchao, LIU Pingping. Theoretical Study on Hydrogen Storage Properties of Carbon Aerogels[J]. CHINESE JOURNAL OF COMPUTATIONAL PHYSICS, 2019, 36(6): 749-756.

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碳气凝胶储氢性能的理论研究

Theoretical Study on Hydrogen Storage Properties of Carbon Aerogels

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