Density functional theory study of the NO2-sensing mechanism on a WO3 (0 0 1) surface: the role of surface oxygen vacancies in the formation of NO and NO3

2016 ◽  
Vol 114 (24) ◽  
pp. 3546-3555 ◽  
Author(s):  
Xiao Han ◽  
Xiaohong Yin
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Oxygen Vacancies ◽  
Surface Oxygen ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Sensing Mechanism

scholarly journals Study on the adsorption selection of CH$$_4$$ on CuO (110) versus (111) surfaces: a density functional theory study

2021 ◽  
Vol 3 (4) ◽  
Author(s):  
Long Lin ◽  
Linwei Yao ◽  
Shaofei Li ◽  
Zhengguang Shi ◽  
Kun Xie ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Adsorption Capacity ◽  
Active Sites ◽  
Density Functional ◽  
Oxygen Vacancies ◽  
Density Functional Theory Calculations ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Strong Adsorption ◽  
Selection Of

AbstractFinding the active sites of suitable metal oxides is a key prerequisite for detecting CH$$_4$$ 4 . The purpose of the paper is to investigate the adsorption of CH$$_4$$ 4 on intrinsic and oxygen-vacancies CuO (111) and (110) surfaces using density functional theory calculations. The results show that CH$$_4$$ 4 has a strong adsorption energy of −0.370 to 0.391 eV at all site on the CuO (110) surface. The adsorption capacity of CH$$_4$$ 4 on CuO (111) surface is weak, ranging from −0.156 to −0.325 eV. In the surface containing oxygen vacancies, the adsorption capacity of CuO surface to CH$$_4$$ 4 is significantly stronger than that of intrinsic CuO surface. The results indicate that CuO (110) has strong adsorption and charge transfer capacity for CH$$_4$$ 4 , which may provide experimental guidance.

Density Functional Theory Study of the Role of an Carbon–Oxygen Single Bond Group in the NO–Char Reaction

2018 ◽  
Vol 32 (7) ◽  
pp. 7734-7744 ◽  
Author(s):  
Tong Zhao ◽  
Wenli Song ◽  
Chuigang Fan ◽  
Songgeng Li ◽  
Peter Glarborg ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Single Bond ◽  
Density Functional Theory Study ◽  
Functional Theory
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