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The effect of nano confinement on the C-h activation and its corresponding structure-activity relationship.

ABSTRACT: The C-H activation of methane, ethane, and t-butane on inner and outer surfaces of nitrogen-doped carbon nanotube (NCNTs) are investigated using density functional theory. It includes NCNTs with different diameters, different N and O concentrations, and different types (armchair and zigzag). A universal structure-reactivity relationship is proposed to characterize the C-H activation occurring both on the inner and outer surfaces of the nano channel. The C-O bond distance, spin density and charge carried by active oxygen are found to be highly related to the C-H activation barriers. Based on these theoretical results, some useful strategies are suggested to guide the rational design of more effective catalysts by nano channel confinement.

SUBMITTER: Shao J

PROVIDER: S-EPMC4245521 | biostudies-literature | 2014 Nov

REPOSITORIES: biostudies-literature

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The effect of nano confinement on the C-h activation and its corresponding structure-activity relationship.

Shao Jing J Yuan Linghua L Hu Xingbang X Wu Youting Y Zhang Zhibing Z

Scientific reports 20141127

The C-H activation of methane, ethane, and t-butane on inner and outer surfaces of nitrogen-doped carbon nanotube (NCNTs) are investigated using density functional theory. It includes NCNTs with different diameters, different N and O concentrations, and different types (armchair and zigzag). A universal structure-reactivity relationship is proposed to characterize the C-H activation occurring both on the inner and outer surfaces of the nano channel. The C-O bond distance, spin density and charge ...[more]

PMID: 25428459

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