期刊
SOLID STATE SCIENCES
卷 69, 期 -, 页码 22-30出版社
ELSEVIER
DOI: 10.1016/j.solidstatesciences.2017.05.007
关键词
Ozone; Sulfur dioxide; Nanocage; B12N12; Gas sensor
Adsorption of SO2 and O-3 molecules on pristine boron nitride (B12N12) and Ni-decorated B12N12 nano cages has been systemically investigated through density functional theory (DFT) methods. Adsorption energies (thermodynamics), bond distances, charge analysis, dipole moments, orbital analysis and density of states are calculated by van der Waals DFT method (MPW1PW91) functional. The adsorption energies of O-3 and SO2 on pristine B12N12 are about -143.8 and -14.0 kJ mol(-1), respectively. The interaction energies of O-3 and SO2 with pristine B12N12 are indicative of chemisorption and physisorption, respectively. Ni-decorated B12N12 (Ni@BN) enhances adsorption of both O-3 and SO2 species. The interaction energies for adsorption of SO2 are about 166 and 277 kJ mol(-1) whereas the corresponding energies for O-3 are -362 and -396 kJ mol(-1) for configuration A and B, respectively. These observations show that functionalized B12N12 are highly sensitive toward SO2 and O-3 molecules. (C) 2017 Elsevier Masson SAS. 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