title: Enhanced selective oxidation of h-BN nanosheet through a substrate-mediated localized charge effect.
abstract: Manipulation of the chemical reactivity of two-dimensional materials is a challenge for advancing various nanotechnologies, ranging from electronics to catalysis. In this study, on the basis of first-principles calculations, we demonstrated that the chemical reactivity of h-BN sheets towards O2can be significantly enhanced via a metal substrate-mediated charge effect. The chemisorption of O2molecule on the h-BN sheet deposited on Ni, Co, or Cu substrate were almost spontaneous with negligible energy barrier, distinctly different from that on the freestanding h-BN sheet, which has ultra-high chemical stability. In particular, the enhanced oxidation of h-BN sheet can be confined in the nanoscale region due to the localized electronic states in the h-BN sheet. These findings imply a pathway to selectively oxidize h-BN sheet by patterning the metal substrate.
authors.affiliation: CAS Key Laboratory of Materials for Energy Conversion, School of Chemistry and Materials Sciences, and CAS Center for Excellences in Nanosciences, Hefei National Laboratory of Physical Sciences at the Microscale, Synergetic Innovation of Quantum Information & Quantum Technology, University of Science and Technology of China, Hefei, Anhui 230026, China. xjwu@ustc.edu.cn and School of Energy and Environment Science, Anhui University of Technology, Maanshan, Anhui 243032, China.
authors.forename: Keke
authors.initials: K
authors.lastname: Mao
authors.affiliation: CAS Key Laboratory of Materials for Energy Conversion, School of Chemistry and Materials Sciences, and CAS Center for Excellences in Nanosciences, Hefei National Laboratory of Physical Sciences at the Microscale, Synergetic Innovation of Quantum Information & Quantum Technology, University of Science and Technology of China, Hefei, Anhui 230026, China. xjwu@ustc.edu.cn.
authors.forename: Xiaojun
authors.identifier: http://orcid.org/0000-0003-3606-1211
authors.initials: X
authors.lastname: Wu
authors.affiliation: CAS Key Laboratory of Materials for Energy Conversion, School of Chemistry and Materials Sciences, and CAS Center for Excellences in Nanosciences, Hefei National Laboratory of Physical Sciences at the Microscale, Synergetic Innovation of Quantum Information & Quantum Technology, University of Science and Technology of China, Hefei, Anhui 230026, China. xjwu@ustc.edu.cn.
authors.forename: Jinlong
authors.identifier: http://orcid.org/0000-0002-5651-5340
authors.initials: J
authors.lastname: Yang