Qing Wang , Huilin Sun , Qingyu Li , Xiao Yang , Wei Chen , Jing Yan , Yanfeng Lyu , Gang Yan , Huaihong Zhao , Zhaoshun Meng , Zhihong Yang , Yunhui Wang
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引用次数: 0
Abstract
In this paper, we studied the capacity of hydrogen uptake by K and Na coated DHP-graphene (DHP-GRA), and the hydrogen storage capacity of 6.72 wt% and 11.21 wt% was calculated by density functional theory, respectively. In addition, the ab-initio molecular dynamics indicate that both structures are thermodynamic stable at 300 K. Meanwhile, based on Morse potential function, we fit the force fields interaction between hydrogen and DHP-GRA systems. Then the grand canonical Monte Carlo simulations were carried out by the new fitted force field, and the hydrogen storage gravimetric capacity of 13.93 wt% and 16.24 wt% were obtained, respectively.
期刊介绍：
Chemical Physics Letters has an open access mirror journal, Chemical Physics Letters: X, sharing the same aims and scope, editorial team, submission system and rigorous peer review.
Chemical Physics Letters publishes brief reports on molecules, interfaces, condensed phases, nanomaterials and nanostructures, polymers, biomolecular systems, and energy conversion and storage.
Criteria for publication are quality, urgency and impact. Further, experimental results reported in the journal have direct relevance for theory, and theoretical developments or non-routine computations relate directly to experiment. Manuscripts must satisfy these criteria and should not be minor extensions of previous work.
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