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甲烷在富勒烯聚集体上的吸附：选择性吸附位的储存容量和吸附能。

Methane adsorption on aggregates of fullerenes: site-selective storage capacities and adsorption energies.

机构信息

Institut für Ionenphysik und Angewandte Physik, Universität Innsbruck, Innsbruck, Austria.

出版信息

ChemSusChem. 2013 Jul;6(7):1235-44. doi: 10.1002/cssc.201300133. Epub 2013 Jun 6.

DOI:10.1002/cssc.201300133
PMID:23744834
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC3799018/
Abstract

Methane adsorption on positively charged aggregates of C60 is investigated by both mass spectrometry and computer simulations. Calculated adsorption energies of 118-281 meV are in the optimal range for high-density storage of natural gas. Groove sites, dimple sites, and the first complete adsorption shells are identified experimentally and confirmed by molecular dynamics simulations, using a newly developed force field for methane-methane and fullerene-methane interaction. The effects of corrugation and curvature are discussed and compared with data for adsorption on graphite, graphene, and carbon nanotubes.

摘要

采用质谱法和计算机模拟研究了 C60 正电荷聚集体对甲烷的吸附。计算得到的 118-281 meV 的吸附能处于有利于天然气高密度存储的最佳范围内。实验确定并通过分子动力学模拟证实了沟槽位、凹坑位和第一个完整的吸附壳层，该模拟使用了新开发的甲烷-甲烷和富勒烯-甲烷相互作用力场。讨论了波纹和曲率的影响，并与石墨、石墨烯和碳纳米管上吸附的数据进行了比较。

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本文引用的文献

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