Citation: LI Zhi-peng, NIU Sheng-li, ZHAO Gai-ju, HAN Kui-hua, LI Ying-jie, LU Chun-mei, CHENG Shen. Molecular simulation study of strontium doping on the adsorption of methanol on CaO(100) surface[J]. Journal of Fuel Chemistry and Technology, ;2020, 48(2): 172-178. shu

Molecular simulation study of strontium doping on the adsorption of methanol on CaO(100) surface

1.
School of Energy and Power Engineering, Shandong University, Jinan 250061, China
2.
Energy Research Institute, Qilu University of Technology(Shandong Academy of Science), Jinan 250014
3.
School of Energy and Power Engineering, Qilu University of Technology, Jinan 250353

Corresponding author: NIU Sheng-li, nsl@sdu.edu.cn
Received Date: 30 September 2019
Revised Date: 19 December 2019

Fund Project: The project was supported by the National Natural Science Foundation of China(51876106), Primary Research & Development Plan of Shandong Province(2018GGX104027), Young Scholars Program of Shandong University(2015WLJH33) and Qilu University of Technology(Shandong Academy of Sciences) Youth PhD Cooperation Fund Project(2018BSHZ0017)The project was supported by the National Natural Science Foundation of China 51876106Qilu University of Technology(Shandong Academy of Sciences) Youth PhD Cooperation Fund Project 2018BSHZ0017Primary Research & Development Plan of Shandong Province 2018GGX104027Young Scholars Program of Shandong University 2015WLJH33

Figures(7)

The influence of strontium doping on the adsorption of methanol on calcium oxide surface was investigated by molecular simulation. The model for methanol adsorption onto the CaO(100) and CaO(100)-Sr surfaces was constructed; the adsorption energy and activation energy were then calculated and the density of states was portrayed for the methanol bond on the calcium oxide surface. The methanol activation degrees on the calcium oxide surface before and after strontium doping were then compared by analyzing the Mulliken atomic charge population and deformation density. The results illustrate that the adsorption of methanol onto the calcium oxide surface can be significantly enhanced through the strontium doping; moreover, the enhancement increases with an increase in the doping content of strontium. After doping calcium oxide with strontium, the energy required for methanol activation is reduced; as a result, the strontium doping can also enhance the activation degree of methanol, as methanol is activated upon adsorption onto the calcium oxide surface.
- biodiesel,
- calcium oxide,
- strontium doping,
- methanol adsorption,
- molecular simulation
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