title: Single Pt atom stabilized on nitrogen doped graphene: CO oxidation readily occurs via the tri-molecular Eley-Rideal mechanism.
abstract: Single-atom catalysts, especially with single Pt atoms, have attracted more and more attention due to their high catalytic activity for CO oxidation. The outstanding stability and catalytic activity of a single Pt atom supported on nitrogen doped graphene (Pt/NG) are revealed using first-principles calculations. We find that the stability of a Pt atom on the NG can be promoted by picking an appropriate doping configuration. The exceptionally stable Pt/NG catalyst exhibits excellent catalytic activity for CO oxidation via a new tri-molecular Eley-Rideal mechanism (2CO + O2 → OCO-OCO → 2CO2) with an energy barrier of 0.16 eV for the rate-limiting step of OCO-OCO dissociation, which is more preferable than the other two normal Langmuir-Hinshelwood and Eley-Rideal mechanisms.
authors.affiliation: College of Physics and Electronic Engineering, Henan Normal University, Xinxiang, 453007, China. zslu@henannu.edu.cn yzx@henannu.edu.cn.
authors.forename: Xilin
authors.initials: X
authors.lastname: Zhang
authors.forename: Zhansheng
authors.initials: Z
authors.lastname: Lu
authors.forename: Guoliang
authors.initials: G
authors.lastname: Xu
authors.forename: Tianxing
authors.initials: T
authors.lastname: Wang
authors.forename: Dongwei
authors.initials: D
authors.lastname: Ma
authors.forename: Zongxian
authors.initials: Z
authors.lastname: Yang
authors.forename: Lin
authors.initials: L
authors.lastname: Yang