Citation: XING Jia-ying, WANG Chun-bo, ZHANG Yue, ZOU Chan. First-principles study of the adsorption and reaction of Se and SeO₂ on O₂/CaO(001) surface[J]. Journal of Fuel Chemistry and Technology, ;2019, 47(8): 993-999. shu

First-principles study of the adsorption and reaction of Se and SeO₂ on O₂/CaO(001) surface

School of Energy, Power Engineering and Mechanical Engineering, North China Electric Power University, Baoding 071003, China

Corresponding author: XING Jia-ying, 872066445@qq.com
Received Date: 3 April 2019
Revised Date: 21 May 2019

Fund Project: the Key Research and Development (R & D) Projects of Shanxi Province 201803D31027The project was supported by the Key Research and Development (R & D) Projects of Shanxi Province (201803D31027)

Figures(6)

O₂/CaO(001) surface with the lowest energy was built by using the slab model and the first-principles method based on density functional theory. A series of possible adsorption configurations were optimized to get the adsorption geometries with the lowest energy for selenium (Se) and SeO₂ on the O₂/CaO(001) surface and the conversion of Se to SeO₂ on the CaO(001) surface was then investigated. The results indicate that there are two adsorption configurations for Se atom on the O₂/CaO(001) surface, viz., O-Se-O and O-O-Se groups; therein the Se terminal in O-O-Se group has a certain chemical activity. The reaction energy barrier for the heterogeneous conversion of Se and O₂ to SeO₂ is less than that for the homogeneous conversion, which means that CaO can not only act as an adsorbent, but also promote the conversion of Se to SeO₂ as a catalyst; certain valence electrons in adsorption substrate are transferred to the orbits of SeO₂ molecule when SeO₂ molecule was adsorbed on the O₂/CaO(001) surface.
- density functional theory,
- first-principles,
- CaO(001) surface,
- reaction energy barrier
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First-principles study of the adsorption and reaction of Se and SeO2 on O2/CaO(001) surface

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First-principles study of the adsorption and reaction of Se and SeO₂ on O₂/CaO(001) surface