Study of NO Adsorption on CuO(1 1 1) Surface by Density Functional Theory

被引：0
|
作者：
Yang X.-R. [1 ]
Zhang C. [1 ]
Gao H.-X. [2 ]
Zhao F.-Q. [2 ]
Niu S.-Y. [2 ]
Ma H.-X. [1 ]
机构：
[1] School of Chemical Engineering, Northwest University, Xi'an
[2] Science and Technology on Combustion and Explosion Laboratory, Xi'an Modern Chemistry Research Institute, Xi'an
来源：
Huozhayao Xuebao/Chinese Journal of Explosives and Propellants | 2019年 / 42卷 / 02期
关键词：
Adsorption; Density functional theory; Nano CuO; NO; Quantum chemistry;
D O I：
10.14077/j.issn.1007-7812.2019.02.004
中图分类号：
学科分类号：
摘要：
To deeply study the interaction between nano CuO and NO produced by the decomposition of energetic materials (EMs), the adsorption behavior of NO on CuO(1 1 1) surface was investigated using density functional theory and at the most stable point of NO adsorption, the adsorption of NO2 on the surface of Cu surface and its influence on NO were studied. The adsorption configuration was calculated by the Perdew-Burke-Ernzerh (PBE) method of generalized gradient approximation (GGA) in DMol3 module. The results show that NO is adsorbed on the surface of CuO(1 1 1) in molecular form. The stable adsorption configuration is that the nitrogen atoms of NO interacts with the oxygen and copper atoms on the surface of CuO and all of them are chemical adsorption. The most stable adsorption configuration is that NO is adsorbed on Cu1 site and the adsorption energy is -0.89eV. The analysis of the HOMO-LUMO gaps and density of states indicate that there is a strong interaction between NO and CuO surface. Mulliken charge analysis shows that the charge transfers from NO to Cu surface, thus NO has a partial positive charge. In the decomposition process of EMs, NO gas is stably adsorbed on the surface of CuO, but the adsorption sites of NO may be occupied when there is NO2 which has a stronger adsorption ability. © 2019, Editorial Board of Journal of Explosives & Propellants. All right reserved.
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页码：125 / 130and190
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