Indexed by:Journal Article

Date of Publication:2009-12-31

Journal:JOURNAL OF PHYSICAL CHEMISTRY C

Included Journals:Scopus、EI、SCIE

Volume:113

Issue:52

Page Number:21687-21692

ISSN:1932-7447

Abstract: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.