title: Silicon-doped graphene: an effective and metal-free catalyst for NO reduction to N2O?
abstract: Density functional theory (DFT) calculations were performed on the NO reduction on the silicon (Si)-doped graphene. The results showed that monomeric NO dissociation is subject to a high barrier and large endothermicity and thus is unlikely to occur. In contrast, it was found that NO can easily be converted into N2O through a dimer mechanism. In this process, a two-step mechanism was identified: (i) the coupling of two NO molecules into a (NO)2 dimer, followed by (ii) the dissociation of (NO)2 dimer into N2O + O(ad). In the energetically most favorable pathway, the trans-(NO)2 dimer was shown to be a necessary intermediate with a total energy barrier of 0.464 eV. The catalytic reactivity of Si-doped graphene to NO reduction was interpreted on the basis of the projected density of states and charge transfer.
authors.affiliation: Key Laboratory of Photonic and Electronic Bandgap Materials, Ministry of Education, Colleges of Heilongjiang Province, Harbin Normal University, Harbin, China.
authors.forename: Ying
authors.initials: Y
authors.lastname: Chen
authors.forename: Yue-jie
authors.initials: YJ
authors.lastname: Liu
authors.forename: Hong-xia
authors.initials: HX
authors.lastname: Wang
authors.forename: Jing-xiang
authors.initials: JX
authors.lastname: Zhao
authors.forename: Qing-hai
authors.initials: QH
authors.lastname: Cai
authors.forename: Xuan-zhang
authors.initials: XZ
authors.lastname: Wang
authors.forename: Yi-hong
authors.initials: YH
authors.lastname: Ding