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发布时间：2019-03-09
论文类型：期刊论文
发表时间：2009-12-31
发表刊物：JOURNAL OF PHYSICAL CHEMISTRY C
收录刊物：Scopus、EI、SCIE
卷号：113
期号：52
页面范围：21687-21692
ISSN号：1932-7447
摘要：A theoretical study combining first-principles and Monte Carlo simulations has been carried out to investigate the interactions of H-2 and CO Molecules With carbon nanotube (CNT) surfaces. The results show that there are stronger interactions of both H-2 and CO with the interior nanotube surface than with the exterior surface. In addition, CO interacts more strongly with CNT surfaces than H-2, This can be explained by the nature of the molecules and the different electronic properties of the concave and convex surfaces of CNTs formed by graphene layers. As a result, syngas molecules are enriched inside CNTs and the enrichment generally becomes greater in smaller nanotubes. Furthermore, the ratio of CO/H-2 inside CNTs increases with respect to the composition of syngas in the exterior gas phase. The enriched reactants and altered CO/H-2, ratio inside nanotubes could be beneficial for the reaction rate and lead to modification of the product selectivity.