title: Can metal-free silicon-doped hexagonal boron nitride nanosheets and nanotubes exhibit activity toward CO oxidation?
abstract: Si-doped hexagonal boron nitride nanosheets (Si-BNNS) and nanotubes (Si-BNNT) have been investigated by first-principle methods. The strong interaction between the silicon atom and the hexagonal boron nitride nanosheet or nanotube with a boron vacancy indicates that such nanocomposites should be very stable. The significant charge transfer from the Si-BNNS substrate to the O2 molecule, which could occupy the antibonding 2π* orbitals of O2, results in the activation of the adsorbed O2. The catalytic activity of the Si-BNNS for CO oxidation is explored and the calculated barrier (0.29 eV) of the reaction CO + O2→ CO2 + O is much lower than those on the traditional noble metals. This opens a new avenue to fabricate low cost and high activity boron nitride-based metal-free catalysts.
authors.affiliation: Research Institute of Photocatalysis, State Key Laboratory of Photocatalysis on Energy and Environment, Fuzhou University, Fuzhou 350002, China. slin@fzu.edu.cn.
authors.forename: Sen
authors.initials: S
authors.lastname: Lin
authors.forename: Xinxin
authors.initials: X
authors.lastname: Ye
authors.forename: Jing
authors.initials: J
authors.lastname: Huang