Theoretical Study on Hydrogen Storage Properties of Carbon Aerogels

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

CHINESE JOURNAL OF COMPUTATIONAL PHYSICS ›› 2019, Vol. 36 ›› Issue (6): 749-756.DOI: 10.19596/j.cnki.1001-246x.7938

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

Abstract

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

CLC Number:

O469

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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