文献类型：期刊文献

英文题名：A first-principles study of gas adsorption on monolayer AlN sheet

作者：Wang, Yusheng[1,3];Song, Nahong[2,3];Song, Xiaoyan[1];Zhang, Tianjie[1];Yang, Dapeng[1];Li, Meng[4]

第一作者：Wang, Yusheng

通讯作者：Wang, YS[1]

机构：[1]North China Univ Water Resources & Elect Power, Sch Math & Stat, Zhengzhou 450046, Henan, Peoples R China;[2]Henan Univ Econ & Law, Coll Comp & Informat Engn, Zhengzhou 450000, Henan, Peoples R China;[3]Zhengzhou Univ, Sch Phys & Engn, Int Joint Res Lab Quantum Funct Mat Henan, Zhengzhou 450001, Henan, Peoples R China;[4]Zhongyuan Univ Technol, Coll Sci, Zhengzhou 450007, Henan, Peoples R China

第一机构：North China Univ Water Resources & Elect Power, Sch Math & Stat, Zhengzhou 450046, Henan, Peoples R China

通讯机构：[1]corresponding author), North China Univ Water Resources & Elect Power, Sch Math & Stat, Zhengzhou 450046, Henan, Peoples R China.

年份：2018

卷号：147

起止页码：18-23

外文期刊名：VACUUM

收录：;EI(收录号：20174304294322);Scopus(收录号：2-s2.0-85031798807);WOS:【SCI-EXPANDED(收录号:WOS:000418976700003)】；

基金：The work was supported by the NSF of China (Grant No. 11404112), the key scientific research project of colleges and universities of Henan province (Grant No. 16A140024) and Research in Cutting-edge Technologies of Zhengzhou (Grant No. 141PRKXF622).

语种：英文

外文关键词：Monolayer AlN; CO2 capture; Separation; Gas sensor

摘要：The monolayer AlN is one of graphene-like 2D material. On the basis of density functional theory (DFT) calculations, the adsorption of CO2, CO, H-2, N-2, CH4, O-2 and NO on the monolayer AlN was investigated. Due to the dipole moment of the Al-N bond, the gas molecules can be adsorbed directly on the AlN sheet. This avoids the problem about formation of metal clusters using metal decorated carbon nanostructures as gas storage materials. Among all the gas molecules, only CO2 on the AlN sheet has strong interaction with adsorption energy of 0.91 eV. While other gas molecules bind to the AlN sheet much weakly with the adsorption energy being less than 0.5 eV. Due to the charge transfer between gas molecules and the AlN sheet, the AlN sheet can be used to gas sensors for CO2, CO, H-2, O-2 and NO. Moreover, the AlN sheet can be taken potential applications as sorbent materials for CO2 separation and capture from gas mixture. (C) 2017 Elsevier Ltd. All rights reserved.