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

Figures(8)

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
1. [1]
  NIU Sheng-li, HAN Kui-hua, LU Chun-mei. Study on nitrogen oxides reduction by advanced biomass reburning process[J]. J Fuel Chem Technol, 2010,38(6):745-751.
2. [2]
  ZHANG Guo-xiang, CHEN Xiao-hui. Research progress in metal catalysts for catalytic reduction of NO by CO with excess oxygen[J]. Chem Ind Eng Prog, 2018,37(12):4654-4661.
3. [3]
  RUAN Dan, QI Yan-yong, LI Hui-dong. Numerical simulation research of the reduction of NO by CO at high temperature without catalyst[J]. Ball Chin Ceram Soc, 2016,35(6):1674-1681.
4. [4]
  LÓPEZ D, CALO J. The NO carbon reaction:The influence of potassium and CO on reactivity and populations of oxygen surface complexes[J]. Energy Fuels, 2007,21(4):1872-1877.
5. [5]
  LU P, HAO J T, YU W, ZHU X M, D X. Effects of water vapor and Na/K additives on NO reduction through advanced biomass reburning[J]. Fuel, 2015,170:60-66.
6. [6]
  WU X, SONG Q, ZHAO H B, YAO Q. Catalytic mechanism of inherent potassium on the Char-NO reaction[J]. Energy Fuels, 2015,29(11):7566-7571.
7. [7]
  ZHOU Hao, LIU Rui-peng, LIU Zi-hao, CHENG Ming, CEN Ke-fa. Influence of alkali metal on the evolution of NO_x during coke combustion[J]. J China Coal Soc, 2015,40(5):1160-1164.
8. [8]
  LIU Yin-he, LIU Yan-hua, CHE De-fu, XU Tong-mo. Effects of minerals and sodium addition on nitrogen release during coal combustion[J]. Proc CSEE, 2005,25(4):136-141.
9. [9]
  ZHAO Z B, LI W, QIU J S, WANG X Z, LI B Q. Influence of Na and Ca on the emission of NO_x during coal combustion[J]. Fuel, 2006,85(5):601-606.
10. [10]
  ZHANG X X, LIN R Y. Effect of alkali metal elements on nitric oxide chemisorption at the edge of char:A DFT study[J]. Energy Procedia, 2019,158:4805-4809.
11. [11]
  WEN Zheng-cheng, ZHOU Jun-hu, WANG Zhi-hua, CEN Ke-fa. Catalytic mechanism of alkali metal on NO heterogeneous reduction by char:quantum chemistry study[J]. J Zhejiang Univ-Sci(ES), 2008,42(8):1452-1457.
12. [12]
  PERRY S T, HAMBLY E M, FLETCHER T H, SOLUM M S, PUGMIRE R J. Solid-state 13C NMR characterization of matched tars and chars from rapid coal devolatilization[J]. Proc Combust Inst, 2000,28(2):2313-2319.
13. [13]
  GAO Z, YANG W, DING X, DING Y, YAN W P. Theoretical research on heterogeneous reduction of N₂O by char[J]. Appl Therm Eng, 2017,126:28-36.
14. [14]
  XU Zi-yang, YUE Shuang, WANG Chun-bo, LIU Rui-qi. Reaction mechanism of NO reduction with CO catalyzed by char[J]. J Fuel Chem Technol, 2020,48(3):266-274.
15. [15]
  ZHANG Qin, ZHANG Xiu-xia, ZHOU Jun-hu, ZHOU Zhi-jun, ZHANG Yan-wei, LIU Jian-zhong, CEN Ke-fa. Characteristics of NO chemisorption on surface of char[J]. J China Coal Soc, 2013,38(9):1651-1655.
16. [16]
  ZHAO Peng-fei, GUO Xin, ZHENG Chu-guang. Investigating the mechanism of elemental mercury binding on activated carbon and chlorine-embedded activated carbon[J]. Proc CSEE, 2010,30(23):40-44.
17. [17]
  ZHONG Jun, GAO Zheng-yang, DING Yi, YU Yue-xi, YANG Wei-jie. Heterogeneous reduction reaction of N₂O by char based on Zigzag carbonaceous model[J]. J China Coal Soc, 2017,42(11):3028-3034.
18. [18]
  ZHU Heng-yi, SUN Bao-min, XIN Jing, YIN Shu-jian, XIAO Hai-ping. Quantum chemistry research on NO heterogeneous reduction by char with the participation of CO under oxy-fuel combustion atmosphere[J]. J China Coal Soc, 2015,40(7):1641-1647.
19. [19]
  ZHANG H, LIU J X, SHEN J, JIANG X M. Thermodynamic and kinetic evaluation of the reaction between NO (nitric oxide) and char(N) (char bound nitrogen) in coal combustion[J]. Energy, 2015,82:312-321.
20. [20]
  NING Hua, LIU Song, DENG Nian-jin, LI Guang-xu, LAN Zhi-qiang. Nitrogen adsorption on Nb(100) surface by using First-principles investigation[J]. J Guangxi Univ-Sci(NSE), 2013,3:769-776.
21. [21]
  LI Shu-ping, MENG Jiang, WANG Ji-gang. Parallel adsorption for NO on the surfaces of Ben (n=2-12) clusters[J]. J At Mol Phys, 2019,36(2):240-245.
22. [22]
  CHEN N, YANG R T. Ab initio molecular orbital calculation on graphite:Selection of molecular system and model chemistry[J]. Carbon, 1998,36(7):1061-1070.
23. [23]
  ZHANG X X, XIE M, WU H X, LV X X, ZHOU Z J. DFT study of the effect of Ca on NO heterogeneous reduction by char[J]. Fuel, 2020,265.
24. [24]
  OYARZúN A M, RADOVIC L R, KYOTANI T. An update on the mechanism of the graphene-NO reaction[J]. Carbon, 2015,86:58-68.
25. [25]
  GONZÁLEZ J D, MONDRAGÓN F, ESPINAL J F. Effect of calcium on gasification of carbonaceous materials with CO₂:A DFT study[J]. Fuel, 2013,114:199-205.
26. [26]
  ZHAO D, LIU H, SUN C L, XU L F, CAO Q X. DFT study of the catalytic effect of Na on the gasification of carbon-CO₂[J]. Combust Flame, 2018,197:471-486.
27. [27]
  LIU R. Adsorption and dissociation of H₂O on Au(111) surface:A DFT study[J]. Comput Theor Chem, 2013,1019:141-145.
28. [28]
  GAO Z Y, LV S K, YANG W J, YANG P F, MENG X X. Quantum chemistry investigation on the reaction mechanism of the elemental mercury, chlorine, bromine and ozone system[J]. J Mol Model, 2015,21(6)2707.
29. [29]
  ZHANG Xiu-xia. Nitrogen conversion mechanism during char combustion and develepment of low NO_x technology[D]. Hangzhou: Zhejiang University, 2012.
30. [30]
  YI Qiu-ming, LIU Hua-cai, YIN Xiu-li, WU Chuang-zhi. Comparative investigation of the CO₂ gasification characteristics of biomass In-situ char and Ex-situ char[J]. J Circ Syst, 2015,3:9-16.
1. [1]
  Heng Zhang , Ying Ma , Shiling Yuan . Machine Learning-based Prediction of Antifouling Performance in Polymer Materials: An Integrated Molecular Simulation Experiment. University Chemistry, 2026, 41(1): 346-353. doi: 10.12461/PKU.DXHX202506015
2. [2]
  Zhenhui Liu , Helang Huang , Xiangmin Feng , Yulin Zhang , Yan Huang , Li Zhou , Zhenming Xu , Mingbo Zheng , Laifa Shen . “虚实结合”的综合化学实验——锂离子电池快充电解液的模拟与验证. University Chemistry, 2026, 41(10): 354-363. doi: 10.12461/PKU.DXHX202510064
3. [3]
  Feng Zheng , Ruxun Yuan , Xiaogang Wang . “Research-Oriented” Comprehensive Experimental Design in Polymer Chemistry: the Case of Polyimide Aerogels. University Chemistry, 2024, 39(10): 210-218. doi: 10.12461/PKU.DXHX202404027
4. [4]
  Yaping Li , Sai An , Aiqing Cao , Shilong Li , Ming Lei . The Application of Molecular Simulation Software in Structural Chemistry Education: First-Principles Calculation of NiFe Layered Double Hydroxide. University Chemistry, 2025, 40(3): 160-170. doi: 10.12461/PKU.DXHX202405185
5. [5]
  Shule Liu . Application of SPC/E Water Model in Molecular Dynamics Teaching Experiments. University Chemistry, 2024, 39(4): 338-342. doi: 10.3866/PKU.DXHX202310029
6. [6]
  Shanghua Li , Malin Li , Xiwen Chi , Xin Yin , Zhaodi Luo , Jihong Yu . High-Stable Aqueous Zinc Metal Anodes Enabled by an Oriented ZnQ Zeolite Protective Layer with Facile Ion Migration Kinetics. Acta Physico-Chimica Sinica, 2025, 41(1): 100003-0. doi: 10.3866/PKU.WHXB202309003
7. [7]
  Ying Ma , Heng Zhang . Molecular simulation study on the color-changing mechanism of phenolphthalein indicator. University Chemistry, 2026, 41(6): 335-342. doi: 10.12461/PKU.DXHX202504074
8. [8]
  Yunhan Gao , Xing Sun , Mengxia Ji , Xingchang Qiu , Tiange Wei , Qing Xu , Sheng Yin , Jiexiang Xia , Huaming Li . Hierarchical ZIF-derived carbon/Bi₁₂O₁₇Cl₂ heterostructures synergistically enhance electron dynamics and optical properties to boost CO₂ photoreduction in pure water. Acta Physico-Chimica Sinica, 2026, 42(10): 100264-0. doi: 10.1016/j.actphy.2026.100264
9. [9]
  Chao WU , Qingxiu SHI , Tao XU , Zhengxi PENG , Zhongping XIONG , Yinglin ZHANG , Yujun SI , Chaozhong GUO . Enhancement of oxygen reduction reaction performance of iron-nitrogen doped carbon based catalysts by sodium carboxymethyl cellulose pre-deoxygenation. Chinese Journal of Inorganic Chemistry, 2026, 42(4): 737-746. doi: 10.11862/CJIC.20250305
10. [10]
  Yiying Yang , Dongju Zhang . Elucidating the Concepts of Thermodynamic Control and Kinetic Control in Chemical Reactions through Theoretical Chemistry Calculations: A Computational Chemistry Experiment on the Diels-Alder Reaction. University Chemistry, 2024, 39(3): 327-335. doi: 10.3866/PKU.DXHX202309074
11. [11]
  Wenhui Li , Yakun Tang , Yusheng Zhou , Yue Zhang , Wenhai Zhang , Qingtao Ma , Lang Liu , Sen Dong , Yuliang Cao . Enhanced sodium storage performance of asphalt-derived hard carbon through intramolecular oxidation for high-performance sodium-ion batteries. Acta Physico-Chimica Sinica, 2025, 41(10): 100119-0. doi: 10.1016/j.actphy.2025.100119
12. [12]
  Yaling Chen . Basic Theory and Competitive Exam Analysis of Dynamic Isotope Effect. University Chemistry, 2024, 39(8): 403-410. doi: 10.3866/PKU.DXHX202311093
13. [13]
  Jiayu Gu , Siqi Wang , Jun Ling . Kinetics of Living Copolymerization: A Brief Discussion. University Chemistry, 2025, 40(4): 100-107. doi: 10.12461/PKU.DXHX202406012
14. [14]
  Zhaohong Zuo , Wenhao Qiu , Kehan Peng , Haowen Luo , Yihan Wang , Yunren Shi . 聚乙烯热解的AI辅助ReaxFF动力学虚拟仿真实验. University Chemistry, 2026, 41(10): 296-308. doi: 10.12461/PKU.DXHX202510010
15. [15]
  Lisen Sun , Yixi Chen , Gengfeng Zheng , Qing Han , Linping Qian . 蔗糖水解反应的旋光管设计与动力学探究. University Chemistry, 2026, 41(10): 336-343. doi: 10.12461/PKU.DXHX202510059
16. [16]
  Yuzi HUANG , Ge FANG , Wei WANG , Yong LI , Minghui CHEN , Nengli ZHANG , Shuzhang XIAO , Qiancheng JIN , Wenquan HUANG , Peng GENG . Cu-IR808 nanoparticles for combined photothermal-photodynamic-chemodynamic therapy of tumor cells. Chinese Journal of Inorganic Chemistry, 2026, 42(11): 2438-2450. doi: 10.11862/CJIC.20260226
17. [17]
  Pingping Zhu , Yongjun Xie , Yuanping Yi , Yu Huang , Qiang Zhou , Shiyan Xiao , Haiyang Yang , Pingsheng He . Excavation and Extraction of Ideological and Political Elements for the Virtual Simulation Experiments at Molecular Level: Taking the Project “the Simulation and Computation of Conformation, Morphology and Dimensions of Polymer Chains” as an Example. University Chemistry, 2024, 39(2): 83-88. doi: 10.3866/PKU.DXHX202309063
18. [18]
  Jinfu Ma , Hui Lu , Jiandong Wu , Zhongli Zou . Teaching Design of Electrochemical Principles Course Based on “Cognitive Laws”: Kinetics of Electron Transfer Steps. University Chemistry, 2024, 39(3): 174-177. doi: 10.3866/PKU.DXHX202309052
19. [19]
  Yeyun Zhang , Ling Fan , Yanmei Wang , Zhenfeng Shang . Development and Application of Kinetic Reaction Flasks in Physical Chemistry Experimental Teaching. University Chemistry, 2024, 39(4): 100-106. doi: 10.3866/PKU.DXHX202308044
20. [20]
  Jiageng Li , Putrama . 数值积分耦合非线性最小二乘法一步确定反应动力学参数. University Chemistry, 2025, 40(6): 364-370. doi: 10.12461/PKU.DXHX202407098

Get Citation

PDF

XML

Metrics

PDF Downloads(5)
Abstract views(2060)
HTML views(249)

通讯作者: 陈斌, bchen63@163.com

1.
沈阳化工大学材料科学与工程学院沈阳 110142