Molecular simulation study of NO heterogeneous reduction by biomass reburning

LI Ying; NIU Sheng-li; LU Chun-mei; WANG Jia-xing; PENG Jian-sheng

Volume 48 Issue 6

Jun. 2020

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Article Navigation > Journal of Fuel Chemistry and Technology > 2020 > 48(6): 689-697

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.

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.

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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

Funds:

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

Young Scholars Program of Shandong University 2015WLJH33

More Information

Corresponding author: NIU Sheng-li.Tel: 0531-88392414, E-mail: nsl@sdu.edu.cn
Received Date: 2020-05-18
Rev Recd Date: 2020-06-07

Available Online: 2021-01-23

Publish Date: 2020-06-10

Abstract

Abstract

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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References(30)

References

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