title: 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.
authors.affiliation: School of Chemistry and Chemical Engineering, Nanjing University, Nanjing 210093, P. R. China.
authors.forename: Jing
authors.initials: J
authors.lastname: Shao
authors.affiliation: School of Chemistry and Chemical Engineering, Nanjing University, Nanjing 210093, P. R. China.
authors.forename: Linghua
authors.initials: L
authors.lastname: Yuan
authors.affiliation: School of Chemistry and Chemical Engineering, Nanjing University, Nanjing 210093, P. R. China.
authors.forename: Xingbang
authors.initials: X
authors.lastname: Hu
authors.affiliation: School of Chemistry and Chemical Engineering, Nanjing University, Nanjing 210093, P. R. China.
authors.forename: Youting
authors.initials: Y
authors.lastname: Wu
authors.affiliation: School of Chemistry and Chemical Engineering, Nanjing University, Nanjing 210093, P. R. China.
authors.forename: Zhibing
authors.initials: Z
authors.lastname: Zhang