Citation: LI Ying, NIU Sheng-li, LU Chun-mei, WANG Jia-xing, PENG Jian-sheng. Molecular simulation study of NO heterogeneous reduction by biomass reburning[J]. Journal of Fuel Chemistry and Technology, ;2020, 48(6): 689-697. shu

Molecular simulation study of NO heterogeneous reduction by biomass reburning

1.
School of Energy and Power Engineering, Shandong University, Jinan 250061, China
2.
Yantai Longyuan Power Technology Co., Ltd., Yantai 264006, China

Corresponding author: NIU Sheng-li, nsl@sdu.edu.cn
Received Date: 18 May 2020
Revised Date: 7 June 2020

Fund Project: Primary Research & Development Plan of Shandong Province 2018GSF117034the National Natural Science Foundation of China 51576117Young Scholars Program of Shandong University 2015WLJH33The project was supported by the National Natural Science Foundation of China (51576117), Important Project in the Scientific Innovation of Shandong Province (2019JZZY020305), Primary Research & Development Plan of Shandong Province (2018GSF117034) and Young Scholars Program of Shandong University (2015WLJH33)Important Project in the Scientific Innovation of Shandong Province 2019JZZY020305

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A molecular modeling study based on density functional theory (DFT) and transition state theory (TST) was performed to investigate the effect of Na on the NO heterogeneous reduction by char; zero point energy correction was considered and the transition states was confirmed by frequency analysis. The results show that Na can effectively promote the adsorption of first NO molecule on to the char. The presence of Na cannot change the reaction steps, but reduce the activation energies of rate-determining steps from 121.04 kJ/mol to 100.62 kJ/mol. Moreover, the presence of Na can increase the pre-exponential factors as well as the reaction rate, meaning more active sites and enhanced catalytic performance of char in NO reduction.
- biomass reburning,
- heterogeneous reduction,
- sodium,
- molecular simulation,
- kinetic analysis
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沈阳化工大学材料科学与工程学院沈阳 110142