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  • 刘新 ( 副教授 )

    的个人主页 http://faculty.dlut.edu.cn/xliu/en/index.htm

  •   副教授   博士生导师   硕士生导师
论文成果 当前位置: 中文主页 >> 科学研究 >> 论文成果
Syngas Segregation Induced by Confinement in Carbon Nanotubes: A Combined First-Principles and Monte Carlo Study

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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:SCIE、EI、Scopus
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.

 

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