Chem. J. Chinese Universities ›› 2019, Vol. 40 ›› Issue (10): 2121.doi: 10.7503/cjcu20190295

• Physical Chemistry • Previous Articles     Next Articles

Density Functional Theory Study of NO, NO2 Adsorbed on ZnO(10 1 ¯ 0) Surface

YANG Xiurong1,ZHANG Chi1,GAO Hongxu2,ZHAO Fengqi2,NIU Shiyao2,GUO Zhaoqi1,MA Haixia1,*()   

  1. 1. School of Chemical Engineering, Northwest University, Xi’an 710069, China;
    2. Science and Technology on Combustion and Explosion Laboratory, Xi’an Modern Research Institute, Xi’an 710065, China;
  • Received:2019-05-22 Online:2019-10-08 Published:2019-09-05
  • Contact: MA Haixia E-mail:mahx@nwu.edu.cn
  • Supported by:
    † Supported by the National Natural Science Foundation of China(Nos.21673179);† Supported by the National Natural Science Foundation of China(Nos.21504067);† Supported by the National Natural Science Foundation of China(Nos.21373161);the Foundation of Pre-research, China.(No.6140656020216BQ34001)

Abstract:

The Perdew-Burke-Ernzerh(PBE) method of generalized gradient approximation(GGA) in DMol 3 module was used to study the adsorption behavior of gas products NO and NO2 decomposed by energetic materials(EMs) on ZnO(10 1 ˉ 0) surface and the process of NO2 dissociation to form NO and O. The optimized adsorption configurations show that the top position of Zn on the surface is a stable adsorption site, and the adsorption energy of NO2 is larger than that of NO. The analysis of density of states combined with the deformation charge density shows that the N atom of NO interacts with the surface Zn, and the charge transfers from NO to the surface. The N2p and O2p orbitals of NO2 overlaps with the surface Zn3d orbital, resulting in hybridization and accumulation of a large amount of negative charges near NO2. The transition state search shows that the dissociation of NO2 needs to cross the higher energy barrier and is not easy to carry out. This simple adsorption of small molecular gas reveals the mechanism of action on the surface of ZnO and improves the catalysis of nano-ZnO on EMs.

Key words: Density functional theory, ZnO, NO, NO2, Adsorption

CLC Number: 

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