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Theoretical Study on Hydrogen Storage Properties of Carbon Aerogels
REN Juan, ZHANG Ningchao, LIU Pingping
CHINESE JOURNAL OF COMPUTATIONAL PHYSICS
2019, 36 (6):
749-756.
DOI: 10.19596/j.cnki.1001-246x.7938
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.
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