Boron nitride graphite intercalated with carbon-boron-nitride fullerenes for enhanced hydrogen storage

IF 2.8 3区化学 Q3 CHEMISTRY, PHYSICAL

Chemical Physics Letters Pub Date : 2024-10-06 DOI:10.1016/j.cplett.2024.141673

Xuan Peng

引用次数: 0

Abstract

The hydrogen storage of boron nitride graphite intercalated with carbon-boron-nitride fullerenes was investigated using density functional theory and Grand Canonical Monte Carlo simulations. At 77 K and 30 MPa, the optimized structures C₁₄(BN)₂₃-inserted BN graphite material achieved a gravimetric hydrogen adsorption of 6.39 wt% and a volumetric adsorption of 0.07 kg/L, surpassing the U.S. Department of Energy’s targets of 5.5 wt% and 0.04 kg/L, respectively. This improved performance is attributed to the stronger adsorption affinity of BN atoms and the increased lattice constants of the material. These findings offer promising avenues for the development of advanced hydrogen storage materials.

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氮化硼石墨与碳氮化硼富勒烯插层用于增强氢气存储

利用密度泛函理论和大卡农蒙特卡罗模拟研究了碳氮化硼富勒烯插层氮化硼石墨的储氢性能。在 77 K 和 30 MPa 条件下，优化结构的 C14(BN)23-inserted BN 石墨材料的重量吸氢率达到 6.39 wt%，体积吸氢率达到 0.07 kg/L，分别超过了美国能源部设定的 5.5 wt% 和 0.04 kg/L 的目标。性能的提高归功于 BN 原子更强的吸附亲和力和材料晶格常数的提高。这些发现为开发先进的储氢材料提供了广阔的前景。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Chemical Physics Letters 化学-物理：原子、分子和化学物理

CiteScore

5.70

自引率

3.60%

发文量

798

审稿时长

33 days

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.