期刊
APPLIED SURFACE SCIENCE
卷 274, 期 -, 页码 217-220出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.apsusc.2013.03.019
关键词
Ammonia; Nitrogen dioxide; DFT; Graphene like; B3LYP
Adsorption of NH3 and NO2 molecules on aluminum nitride (AlN) nanosheets was investigated by using density functional calculations. Equilibrium geometries, stabilities, and electronic properties of NH3 and NO2 adsorptions on the surface of an AlN surface were identified. The adsorption energies were calculated to be about -91.84 and -95.02 kJ/mol for NH3 and NO2 corresponding to the most stable configurations, respectively. It was revealed that the electrical conductivity of the sheet may be increased upon the NO2 adsorption, being insensitive toward NH3 adsorption. Thus, the AlN sheet may selectively detect NO2 molecules in the presence of NH3 molecules. (C) 2013 Elsevier B.V. All rights reserved.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据