A review on nitrogen transformation and conversion during coal pyrolysis and combustion based on quantum chemical calculation and experimental study

doi:10.1016/j.cjche.2021.05.010

中国化学工程学报 ›› 2021, Vol. 35 ›› Issue (7): 107-123.DOI: 10.1016/j.cjche.2021.05.010

A review on nitrogen transformation and conversion during coal pyrolysis and combustion based on quantum chemical calculation and experimental study

Tingting Jiao^1,3, Huiling Fan¹, Shoujun Liu^2,3, Song Yang^2,3, Wenguang Du^1,3, Pengzheng Shi⁴, Chao Yang¹, Yeshuang Wang¹, Ju Shangguan^1,3

1. State Key Laboratory of Clean and Efficient Coal Utilization, Taiyuan University of Technology, Taiyuan 030024, China;
2. College of Chemistry and Chemical Engineering, Taiyuan University of Technology, Taiyuan 030024, China;
3. Shanxi Engineering Central of Civil Clean Fuel, Taiyuan University of Technology, Taiyuan 030000, China;
4. Taiyuan Green Coke Energy Co., Ltd., Taiyuan 030006, China

收稿日期:2020-11-09 修回日期:2021-05-13 出版日期:2021-07-28 发布日期:2021-09-30
通讯作者: Ju Shangguan
基金资助:
This study was supported by National Natural Science Foundation of China (21878210), Shanxi "1331" Civil Clean Fuel Engineering Research Center, Scientific and Technological Innovation Programs of Higher Education Institutions in Shanxi (2019L0313), Patent Promotion and implementation in Shanxi Province (20200719) and sponsored by Taiyuan Green Coke Energy Co., Ltd. (China).

A review on nitrogen transformation and conversion during coal pyrolysis and combustion based on quantum chemical calculation and experimental study

Tingting Jiao^1,3, Huiling Fan¹, Shoujun Liu^2,3, Song Yang^2,3, Wenguang Du^1,3, Pengzheng Shi⁴, Chao Yang¹, Yeshuang Wang¹, Ju Shangguan^1,3

1. State Key Laboratory of Clean and Efficient Coal Utilization, Taiyuan University of Technology, Taiyuan 030024, China;
2. College of Chemistry and Chemical Engineering, Taiyuan University of Technology, Taiyuan 030024, China;
3. Shanxi Engineering Central of Civil Clean Fuel, Taiyuan University of Technology, Taiyuan 030000, China;
4. Taiyuan Green Coke Energy Co., Ltd., Taiyuan 030006, China

Received:2020-11-09 Revised:2021-05-13 Online:2021-07-28 Published:2021-09-30
Contact: Ju Shangguan
Supported by:
This study was supported by National Natural Science Foundation of China (21878210), Shanxi "1331" Civil Clean Fuel Engineering Research Center, Scientific and Technological Innovation Programs of Higher Education Institutions in Shanxi (2019L0313), Patent Promotion and implementation in Shanxi Province (20200719) and sponsored by Taiyuan Green Coke Energy Co., Ltd. (China).

摘要/Abstract

摘要： The emission of NO_x during coal combustion contributes to the formation of acid rain and photochemical smog, which would seriously affect the quality of atmospheric environment. Therefore, the decrease of NO_x is of great importance for improving the efficient utilization of coal. The present review comprehensively summarized the influence factors and mechanisms of migration and transformation of nitrogen during the coal pyrolysis and combustion based on experimental study and quantum chemical calculation. Firstly, in the process of pyrolysis:the occurrence state and transformation of nitrogen were concluded. The influence of temperature, atmosphere, heating rate and catalyst on formation of NO_x precursor and nitrogen migration path at the molecular level were summarized; Secondly, during the process of combustion:the influence of temperature, ambient oxygen concentration, physical structure of coal char, catalyst on heterogeneous oxidation of char (N) were summarized; The effects of char surface properties, catalyst and ambient atmosphere on heterogeneous reduction of NO_x were also concluded. Based on the quantum chemical calculation, the reaction path of heterogeneous oxidation of char-N and heterogeneous reduction of NO_x were described in detail. Current studies focus more on the generation of HCN and NH₃, but in order to reduce the pollution of NO_x from the source, it is necessary to further improve the process conditions and the optimal formula of producing more N₂ during pyrolysis, as well as clarify the path of the generation of N₂. Experiments study and quantum chemistry calculation should be combined to complete the research of directional nitrogen reduction during pyrolysis and denitration during combustion.

关键词: Coal combustion, Pyrolysis, Environment, Nitrogen oxides, Quantum chemical calculation

Abstract: The emission of NO_x during coal combustion contributes to the formation of acid rain and photochemical smog, which would seriously affect the quality of atmospheric environment. Therefore, the decrease of NO_x is of great importance for improving the efficient utilization of coal. The present review comprehensively summarized the influence factors and mechanisms of migration and transformation of nitrogen during the coal pyrolysis and combustion based on experimental study and quantum chemical calculation. Firstly, in the process of pyrolysis:the occurrence state and transformation of nitrogen were concluded. The influence of temperature, atmosphere, heating rate and catalyst on formation of NO_x precursor and nitrogen migration path at the molecular level were summarized; Secondly, during the process of combustion:the influence of temperature, ambient oxygen concentration, physical structure of coal char, catalyst on heterogeneous oxidation of char (N) were summarized; The effects of char surface properties, catalyst and ambient atmosphere on heterogeneous reduction of NO_x were also concluded. Based on the quantum chemical calculation, the reaction path of heterogeneous oxidation of char-N and heterogeneous reduction of NO_x were described in detail. Current studies focus more on the generation of HCN and NH₃, but in order to reduce the pollution of NO_x from the source, it is necessary to further improve the process conditions and the optimal formula of producing more N₂ during pyrolysis, as well as clarify the path of the generation of N₂. Experiments study and quantum chemistry calculation should be combined to complete the research of directional nitrogen reduction during pyrolysis and denitration during combustion.

Key words: Coal combustion, Pyrolysis, Environment, Nitrogen oxides, Quantum chemical calculation

Tingting Jiao, Huiling Fan, Shoujun Liu, Song Yang, Wenguang Du, Pengzheng Shi, Chao Yang, Yeshuang Wang, Ju Shangguan. A review on nitrogen transformation and conversion during coal pyrolysis and combustion based on quantum chemical calculation and experimental study[J]. 中国化学工程学报, 2021, 35(7): 107-123.

参考文献

[1] L. Deng, X. Jin, Y. Zhang, D.F. Che, Release of nitrogen oxides during combustion of model coals, Fuel 175(2016) 217-224.
[2] Z.B. Zhao, J.S. Qiu, W. Li, H.K. Chen, B.Q. Li, Influence of mineral matter in coal on decomposition of NO over coal chars and emission of NO during char combustion, Fuel 82(8) (2003) 949-957.
[3] J.L. Hou, Y. Ma, S.Y. Li, W.Z. Shang, A comparative study on of sulfur and nitrogen transformation and gaseous emission for combustion of bituminous coal and char, Carbon Resour. Convers. 1(1) (2018) 86-93.
[4] K. Speth, M. Murer, H. Spliethoff, Experimental investigation of nitrogen species distribution in wood combustion and their influence on NO_x reduction by combining air staging and ammonia injection, Energy Fuels 30(7) (2016) 5816-5824.
[5] P. Lu, J.T. Hao, W. Yu, X.M. Zhu, X. Dai, Effects of water vapor and Na/K additives on NO reduction through advanced biomass reburning, Fuel 170(2016) 60-66.
[6] Y.H. Li, G.Q. Lu, V. Rudolph, The kinetics of NO and N₂O reduction over coal chars in fluidised-bed combustion, Chem. Eng. Sci. 53(1) (1998) 1-26.
[7] V. Alcántara, E. Padilla, M. Piaggio, Nitrogen oxide emissions and productive structure in Spain:An input-output perspective, J. Cleaner Prod. 141(2017) 420-428.
[8] J. Xu, R. Sun, T.M. Ismail, S.Z. Sun, Z.Z. Wang, Effect of oxygen concentration on NO formation during coal char combustion, Energy Fuels 31(7) (2017) 7502-7509.
[9] J. Xu, R. Sun, T.M. Ismail, S.Z. Sun, Z.Z. Wang, Effect of char particle size on NO release during coal char combustion, Energy Fuels 31(12) (2017) 13406-13415.
[10] L. Dong, S.Q. Gao, G.W. Xu, NO reduction over biomass char in the combustion process, Energy Fuels 24(1) (2010) 446-450.
[11] M.X. Xu, S.Y. Li, Y.H. Wu, L.F. Jia, Q.G. Lu, Effects of CO₂ on the fuel nitrogen conversion during coal rapid pyrolysis, Fuel 184(2016) 430-439.
[12] K.M. Thomas, The release of nitrogen oxides during char combustion, Fuel 76(6) (1997) 457-473.
[13] Z.B. Zhao, W. Li, J.S. Qiu, B.Q. Li, Catalytic effect of Na-Fe on NO-char reaction and NO emission during coal char combustion, Fuel 81(18) (2002) 2343-2348.
[14] X.X. Zhang, Z.J. Zhou, J.H. Zhou, S.D. Jiang, J.Z. Liu, K.F. Cen, Analysis of the reaction between O₂ and nitrogen-containing char using the density functional theory, Energy Fuels 25(2) (2011) 670-675.
[15] M. Sander, A. Raj, O. Inderwildi, M. Kraft, S. Kureti, H. Bockhorn, The simultaneous reduction of nitric oxide and soot in emissions from diesel engines, Carbon 47(3) (2009) 866-875.
[16] Z.H. Feng, L.P. Chang, J. Ren, K.C. Xie, Study of nitrogen distribution and functional forms during coal pyrolysis, Coal Convers. 23(3) (2000) 6-12. (in Chinese)
[17] J.J. Xie, X.M. Yang, X.S. Lv, T.L. Ding, J.Z. Yao, W.G. Lin, Progress on transformation behavior of sulfur and nitrogen during coal pyrolysis, Chem. Ind. Eng. Prog. 23(11) (2004) 1214-1218. (in Chinese)
[18] A.H. Zhang, M.X. Tao, P.Y. Liu, X.R. Chen, D.D. Li, Advance of research on the occurrence state and content of nitrogen in coal, Coal Geol. Explor. 44(1) (2016) 9-16(in Chinese).
[19] Y.K. Lin, Q.S. Li, X.F. Li, K. Ji, H.P. Zhang, Y.M. Yu, Y.H. Song, Y. Fu, L.Y. Sun, Pyrolysates distribution and kinetics of Shenmu long flame coal, Energy Convers. Manage. 86(2014) 428-434.
[20] J.C. Chen, S. Niksa, Suppressed nitrogen evolution from coal-derived soot and low-volatility coal chars, Symp. Int. Combust. 24(1) (1992) 1269-1276.
[21] D.W. Blair, J.O.L. Wendt, A. Bartok, Evolution of nitrogen and other species during controlled pyrolysis of coal, Symp. Int. Combust. 16(1) (1977) 475-489.
[22] P.F. Nelson, A.N. Buckley, M.D. Kelly, Functional forms of nitrogen in coals and the release of coal nitrogen as NO_x precursors(HCN and NH3), Symp. Int. Combust. 24(1) (1992) 1259-1267.
[23] H.F. Zhang, T.H. Fletcher, Nitrogen transformations during secondary coal pyrolysis, Energy Fuels 15(6) (2001) 1512-1522.
[24] A.N. Buckley, M.D. Kelly, P.F. Nelson, K.W. Riley, Inorganic nitrogen in Australian semi-anthracites; Implications for determining organic nitrogen functionality in bituminous coals by X-ray photoelectron spectroscopy, Fuel Process. Technol. 43(1995) 47-60.
[25] Z.B. Zhao, W. Li, J.S. Qiu, B.Q. Li, Effect of Na, Ca and Fe on the evolution of nitrogen species during pyrolysis and combustion of model chars, Fuel 82(15-17) (2003) 1839-1844.
[26] C.Z. Li, A.N. Buckley, P.F. Nelson, Effects of temperature and molecular mass on the nitrogen functionality of tars produced under high heating rate conditions, Fuel 77(3) (1998) 157-164.
[27] J.X. Liu, Y. Ma, L. Luo, J.F. Ma, H. Zhang, X.M. Jiang, Pyrolysis of superfine pulverized coal. Part 4. Evolution of functionalities in chars, Energy Convers. Manage. 134(2017) 32-46.
[28] S.R. Kelemen, M.L. Gorbaty, P.J. Kwiatek, Quantification of nitrogen forms in argonne premium coals, Energy Fuels 8(4) (1994) 896-906.
[29] Z. Phiri, R.C. Everson, H.W.J.P. Neomagus, B.J. Wood, The effect of acid demineralising bituminous coals and de-ashing the respective chars on nitrogen functional forms, J. Anal. Appl. Pyrolysis 125(2017) 127-135.
[30] Y.H. Liu, D.F. Che, Y.T. Li, S.E. Hui, T.M. Xu, X-ray photoelectron spectroscopy determination of the forms of nitrogen in Tongchuan coal and its chars, J. Xi'an Jiaotong Univ. 35(7) (2001) 661-665(in Chinese).
[31] J.R. Pels, F. Kapteijn, J.A. Moulijn, Q. Zhu, K.M. Thomas, Evolution of nitrogen functionalities in carbonaceous materials during pyrolysis, Carbon 33(11) (1995) 1641-1653.
[32] Y.C. Zhang, J. Zhang, C.D. Sheng, J. Chen, Y.X. Liu, L. Zhao, F. Xie, X-ray photoelectron spectroscopy (XPS) investigation of nitrogen functionalities during coal char combustion in O₂/CO₂ and O₂/Ar atmospheres, Energy Fuels 25(1) (2011) 240-245.
[33] Z.H. Wang, J.Y. Zhang, Y.C. Zhao, C.G. Zheng, Relationship between nitrogenous species in coals and volatile nitrogen-containing yields during pyrolysis, Asia-Pac. J. Chem. Eng. 7(1) (2012) 124-130.
[34] M.A. Wójtowicz, J.R. Pels, J.A. Moulijn, The fate of nitrogen functionalities in coal during pyrolysis and combustion, Fuel 74(4) (1995) 507-516.
[35] S.R. Kelemen, M.L. Gorbaty, P.J. Kwiatek, T.H. Fletcher, M. Watt, M.S. Solum, R. J. Pugmire, Nitrogen transformations in coal during pyrolysis, Energy Fuels 12(1) (1998) 159-173.
[36] J.Y. Lin, S. Zhang, L. Zhang, Z.H. Min, H. Tay, C.Z. Li, HCN and NH₃ formation during coal char gasification in the presence of NO, Environ. Sci. Technol. 44(10) (2010) 3719-3723.
[37] K.C. Xie, J.Y. Lin, W.Y. Li, L.P. Chang, J. Feng, W. Zhao, Formation of HCN and NH₃ during coal macerals pyrolysis and gasification with CO₂, Fuel 84(2-3) (2005) 271-277.
[38] F.J. Tian, H.W. Wu, J.L. Yu, L.J. McKenzie, S. Konstantinidis, J.I. Hayashi, T. Chiba, C.Z. Li, Formation of NO_x precursors during the pyrolysis of coal and biomass. Part VIII. Effects of pressure on the formation of NH₃ and HCN during the pyrolysis and gasification of Victorian brown coal in steam, Fuel 84(16) (2005) 2102-2108.
[39] E.B. Ledesma, C.Z. Li, P.F. Nelson, J.C. Mackie, Release of HCN, NH₃, and HNCO from the thermal gas-phase cracking of coal pyrolysis tars, Energy Fuels 12(3) (1998) 536-541.
[40] C.Z. Li, L.L. Tan, Formation of NO_x and SO_x precursors during the pyrolysis of coal and biomass. Part III. Further discussion on the formation of HCN and NH₃ during pyrolysis, Fuel 79(15) (2000) 1899-1906.
[41] J. Riaza, P. Mason, J.M. Jones, J. Gibbins, H. Chalmers, High temperature volatile yield and nitrogen partitioning during pyrolysis of coal and biomass fuels, Fuel 248(2019) 215-220.
[42] Z. Phiri, R.C. Everson, H.W.J.P. Neomagus, A.D. Engelbrecht, B.J. Wood, B. Nyangwa, Release of nitrogenous volatile species from south african bituminous coals during pyrolysis, Energy Fuels 32(4) (2018) 4606-4616.
[43] R.G. Guan, W. Li, H.K. Chen, B.Q. Li, The release of nitrogen species during pyrolysis of model chars loaded with different additives, Fuel Process. Technol. 85(8-10) (2004) 1025-1037.
[44] X. Yan, D.F. Che, T.M. Xu, Effect of rank, temperatures and inherent minerals on nitrogen emissions during coal pyrolysis in a fixed bed reactor, Fuel Process. Technol. 86(7) (2005) 739-756.
[45] L.B. Duan, C.S. Zhao, Q.Q. Ren, Z. Wu, X.P. Chen, NO_x precursors evolution during coal heating process in CO₂ atmosphere, Fuel 90(4) (2011) 1668-1673.
[46] F.J. Tian, J.L. Yu, L.J. McKenzie, J.I. Hayashi, C.Z. Li, Formation of HCN and NH₃ during the reforming of quinoline with steam in a fluidized-bed reactor, Energy Fuels 20(1) (2006) 159-163.
[47] L.L. Tan, C.Z. Li, Formation of NO_x and SO_x precursors during the pyrolysis of coal and biomass. Part II. Effects of experimental conditions on the yields of NO x and SO_x precursors from the pyrolysis of a Victorian brown coal, Fuel 79(15) (2000) 1891-1897.
[48] D.C. Park, S.J. Day, P.F. Nelson, Nitrogen release during reaction of coal char with O₂, CO₂, and H₂O, Proc. Combust. Inst. 30(2) (2005) 2169-2175.
[49] S. Zhang, Y.P. Bai, L. Mi, P.P. Zheng, X.J. Chen, D.P. Xu, Y.G. Wang, Effect of heating rate on migration and transformation of N during pyrolysis of Shengli brown coal, J. Fuel Chem. Technol. 41(10) (2013) 1153-1159.
[50] K. Kidena, Y. Hirose, T. Aibara, S. Murata, M. Nomura, Analysis of nitrogencontaining species during pyrolysis of coal at two different heating rates, Energy Fuels 14(1) (2000) 184-189.
[51] L.P. Chang, Z.L. Xie, K.C. Xie, K.C. Pratt, J.I. Hayashi, T. Chiba, C.Z. Li, Formation of NO x precursors during the pyrolysis of coal and biomass. Part VI. Effects of gas atmosphere on the formation of NH₃ and HCN, Fuel 82(10) (2003) 1159-1166.
[52] L.J. McKenzie, F.J. Tian, X. Guo, C.Z. Li, NH₃ and HCN formation during the gasification of three rank-ordered coals in steam and oxygen, Fuel 87(7) (2008) 1102-1107.
[53] H. Mori, K. Asami, Y. Ohtsuka, Role of iron catalyst in fate of fuel nitrogen during coal pyrolysis, Energy Fuels 10(4) (1996) 1022-1027.
[54] N. Tsubouchi, Effects of solid residence time and inherent metal cations on the fate of the nitrogen in coal during rapid pyrolysis, Energy Fuels 28(9) (2014) 5721-5728.
[55] W.C. Xu, M. Kumagai, Nitrogen evolution during rapid hydropyrolysis of coal, Fuel 81(18) (2002) 2325-2334.
[56] Z.H. Wu, Y. Sugimoto, H. Kawashima, Effect of demineralization and catalyst addition on N₂ formation during coal pyrolysis and on char gasification, Fuel 82(15-17) (2003) 2057-2064.
[57] L.L. Yi, H. Liu, G. Lu, Q. Zhang, J.X. Wang, H.Y. Hu, H. Yao, Effect of mixed Fe/Ca additives on nitrogen transformation during protein and amino acid pyrolysis, Energy Fuels 31(9) (2017) 9484-9490.
[58] N. Tsubouchi, Y. Ohshima, C.B. Xu, Y. Ohtsuka, Enhancement of N₂ formation from the nitrogen in carbon and coal by calcium, Energy Fuels 15(1) (2001) 158-162.
[59] Y. Ohtsuka, Z.H. Wu, E. Furimsky, Effect of alkali and alkaline earth metals on nitrogen release during temperature programmed pyrolysis of coal, Fuel 76(14-15) (1997) 1361-1367.
[60] C.Z. Li, P.F. Nelson, Interactions of quartz, zircon sand and stainless steel with ammonia implications for the measurement of ammonia at high temperatures, Fuel 75(4) (1996) 525-526.
[61] N. Tsubouchi, Y. Ohtsuka, Nitrogen chemistry in coal pyrolysis:catalytic roles of metal cations in secondary reactions of volatile nitrogen and char nitrogen, Fuel Process. Technol. 89(4) (2008) 379-390.
[62] Y. Ohtsuka, C.B. Xu, D.P. Kong, N. Tsubouchi, Decomposition of ammonia with iron and calcium catalysts supported on coal chars, Fuel 83(6) (2004) 685-692.
[63] S. Kambara, T. Takarada, Y. Yamamoto, K. Kato, Relation between functional forms of coal nitrogen and formation of NO_x precursors during rapid pyrolysis, Energy Fuels 7(6) (1993) 1013-1020.
[64] M.Y. Xu, Y.P. Cui, L.L. Qin, L.P. Chang, K.C. Xie, Key factors influencing the release and formation of HCN during pyrolysis of iron-containing coal, J. Fuel Chem. Technol. 35(1) (2007) 5-9.
[65] Q. Zhu, S.L. Money, A.E. Russell, K.M. Thomas, Determination of the fate of nitrogen functionality in carbonaceous materials during pyrolysis and combustion using X-ray absorption near edge structure spectroscopy, Langmuir 13(7) (1997) 2149-2157.
[66] X.P. Li, S.H. Zhang, W. Yang, Y. Liu, H.P. Yang, H.P. Chen, Evolution of NOx precursors during rapid pyrolysis of coals in CO₂ atmosphere, Energy Fuels 29(11) (2015) 7474-7482.
[67] F.J. Tian, J.L. Yu, L.J. McKenzie, J.I. Hayashi, C.Z. Li, Conversion of Fuel-N into HCN and NH₃ during the pyrolysis and gasification in steam:a comparative study of coal and biomass, Energy Fuels 21(2) (2007) 517-521.
[68] R. Bassilakis, Y. Zhao, P.R. Solomon, M.A. Serio, Sulfur and nitrogen evolution in the Argonne coals:experiment and modeling, Energy Fuels 7(6) (1993) 710-720.
[69] F.J. Tian, J.L. Yu, L.J. McKenzie, J.I. Hayashi, C.Z. Li, Formation of NO_x precursors during the pyrolysis of coal and biomass. Part IX. Effects of coal ash and externally loaded-Na on fuel-N conversion during the reforming of coal and biomass in steam, Fuel 85(10-11) (2006) 1411-1417.
[70] N. Tsubouchi, M. Abe, C.B. Xu, Y. Ohtsuka, Nitrogen release from low rank coals during rapid pyrolysis with a drop tube reactor, Energy Fuels 17(4) (2003) 940-945.
[71] Z.H. Wu, Y. Sugimoto, H. Kawashima, Formation of N₂ from pyrrolic and pyridinic nitrogen during pyrolysis of nitrogen-containing model coals, Energy Fuels 17(3) (2003) 694-698.
[72] K. Asami, P. Sears, E. Furimsky, Y. Ohtsuka, Gasification of brown coal and char with carbon dioxide in the presence of finely dispersed iron catalysts, Fuel Process. Technol. 47(2) (1996) 139-151.
[73] N. Tsubouchi, Y. Ohtsuka, Nitrogen release during high temperature pyrolysis of coals and catalytic role of calcium in N₂ formation, Fuel 81(2002) 2335-2342.
[74] G. Miessen, F. Behrendt, O. Deutschmann, J. Warnatz, Numerical studies of the heterogeneous combustion of char using detailed chemistry, Chemosphere 42(5-7) (2001) 609-613.
[75] S.T. Perry, E.M. Hambly, T.H. Fletcher, M.S. Solum, R.J. Pugmire, Solid-state 13C NMR characterization of matched tars and chars from rapid coal devolatilization, Proc. Combust. Inst. 28(2) (2000) 2313-2319.
[76] T. Kyotani, A. Tomita, Analysis of the reaction of carbon with NO/N₂O using ab initio molecular orbital theory, J. Phys. Chem. B 103(17) (1999) 3434-3441.
[77] K. Sendt, B.S. Haynes, Density functional study of the reaction of O₂ with a single site on the zigzag edge of graphene, Proc. Combust. Inst. 33(2) (2011) 1851-1858.
[78] K. Sendt, B.S. Haynes, Density functional study of the chemisorption of O₂ across two rings of the armchair surface of graphite, J. Phys. Chem. C 111(14) (2007) 5465-5473.
[79] K. Sendt, B.S. Haynes, Density functional study of the chemisorption of O₂ on the zig-zag surface of graphite, Combust. Flame 143(4) (2005) 629-643.
[80] N. Chen, R.T. Yang, Ab initio molecular orbital calculation graphite selection of molecular system and model chemistry, Carbon 36(7-8) (1998) 1061-1070.
[81] H. Zhang, X.Y. Wang, L. Luo, J.X. Liu, X.M. Jiang, First principles investigation on the two-state reactivity of N-exposure during coal combustion, Fuel 190(2017) 21-31.
[82] X.X. Zhang, M. Xie, H.X. Wu, X. Lv, Z.J. Zhou, DFT study of the effect of Ca on NO heterogeneous reduction by char, Fuel 265(2020) 116995.
[83] X.X. Zhang, Z.J. Zhou, J.H. Zhou, J.Z. Liu, K.F. Cen, Density functional study of NO desorption from oxidation of nitrogen containing char by O₂, Combust. Sci. Technol. 184(4) (2012) 445-455.
[84] Z. Zhou, X. Zhang, J. Zhou, J. Liu, K. Cen, A molecular modeling study of N₂ desorption from NO heterogeneous reduction on char, Energy Sources, Part A 36(2) (2014) 158-166.
[85] M. Martoprawiro, G.B. Bacskay, J.C. Mackie, Ab initio quantum chemical and kinetic modeling study of the pyrolysis kinetics of pyrrole, J. Phys. Chem. A 103(20) (1999) 3923-3934.
[86] G.B. Bacskay, M. Martoprawiro, J.C. Mackie, The thermal decomposition of pyrrole:an ab initio quantum chemical study of the potential energy surface associated with the hydrogen cyanide plus propyne channel, Chem. Phys. Lett. 300(3-4) (1999) 321-330.
[87] L. Zhai, X.F. Zhou, R.F. Liu, A theoretical study of pyrolysis mechanisms of pyrrole, J. Phys. Chem. A 103(20) (1999) 3917-3922.
[88] J. Liu, X.L. Zhang, B. Hu, Q. Lu, D.J. Liu, C.Q. Dong, Y.P. Yang, Formation mechanism of HCN and NH₃ during indole pyrolysis:a theoretical DFT study, J. Energy Inst. 93(2) (2020) 649-657.
[89] J. Liu, X. Fan, W. Zhao, B. Hu, D. Liu, Q. Lu, Y. Yang, Catalytic mechanism of calcium on the formation of HCN during pyrolysis of pyrrole and indole:a theoretical study, Energy Fuels 33(11) (2019) 11516-11523.
[90] A. Lifshitz, C. Tamburu, A. Suslensky, Isomerization and decomposition of pyrrole at elevated temperatures. Studies with a single-pulse shock tube, J. Phys. Chem. 93(1989) 5802-5808.
[91] J.C. Mackie, M.B. Colket, P.F. Nelson, M. Esler, Shock tube pyrolysis of pyrrole and kinetic modeling, Int. J. Chem. Kinet. 23(8) (1991) 733-760.
[92] J.H. Shinn, From coal to single-stage and two-stage products:a reactive model of coal structure, Fuel 63(9) (1984) 1187-1196.
[93] D.W. Later, R.B. Lucke, E.K. Chess, J.A. Franz, Separation and identification of carbazole, benz[e] indole and benz[g] indole in coal-derived materials, Fuel 66(10) (1987) 1347-1352.
[94] J.F. Espinal, T.N. Truong, F. Mondragón, Mechanisms of NH₃ formation during the reaction of H₂ with nitrogen containing carbonaceous materials, Carbon 45(11) (2007) 2273-2279.
[95] J. Xin, B.M. Sun, H.Y. Zhu, S.J. Yin, X.C. Yang, T. Wang, Mechanisms study of NH3 formation in the reaction between H₂ and char edge models containing 2-pyridone, Combust. Sci. Technol. 186(9) (2014) 1225-1236.
[96] J. Liu, X.L. Zhang, A. Shaw, Q. Lu, B. Hu, C.Q. Dong, Y.P. Yang, Theoretical study of the effect of hydrogen radicals on the formation of HCN from pyrrole pyrolysis, J. Energy Inst. 92(5) (2019) 1468-1475.
[97] J. Liu, Q. Lu, X.Y. Jiang, B. Hu, X.L. Zhang, C.Q. Dong, Y.P. Yang, Theoretical investigation of the formation mechanism of NH₃ and HCN during pyrrole pyrolysis:the effect of H₂O, Molecules 23(4) (2018) E711.
[98] W.H. Jiao, Z.Q. Wang, W.Y. Jiao, L. Li, Z.J. Zuo, G. Li, Z.H. Hao, S.S. Song, J.J. Huang, Y.T. Fang, Influencing factors and reaction mechanism for catalytic CO₂ gasification of sawdust char using K-modified transition metal composite catalysts:Experimental and DFT studies, Energy Convers. Manage. 208(2020) 112522.
[99] D. Zhao, H. Liu, C.L. Sun, L.F. Xu, Q.X. Cao, DFT study of the catalytic effect of Na on the gasification of carbon-CO₂, Combust. Flame 197(2018) 471-486.
[100] S.H. Zhao, R.Y. Sun, X.L. Bi, X.J. Pan, Y. Su, Density functional theory study of the heterogenous interaction between char-bound nitrogen and CO₂ during oxy-fuel coal combustion, Combust. Flame 216(2020) 136-145.
[101] C.Z. Li, C. Sathe, J.R. Kershaw, Y. Pang, Fates and roles of alkali and alkaline earth metals during the pyrolysis of a Victorian brown coal, Fuel 79(3-4) (2000) 427-438.
[102] J. Liu, X.L. Zhang, Q. Lu, A. Shaw, B. Hu, X.Y. Jiang, C.Q. Dong, Mechanism study on the effect of alkali metal ions on the formation of HCN as NO x precursor during coal pyrolysis, J. Energy Inst. 92(3) (2019) 604-612.
[103] X.X. Zhang, H.X. Wu, M. Xie, X. Lv, Z.J. Zhou, R.Y. Lin, A thorough theoretical exploration of the effect mechanism of Fe on HCN heterogeneous formation from nitrogen-containing char, Fuel 280(2020) 118662.
[104] P. Chen, M.Y. Gu, G. Chen, X.Y. Huang, Y.Y. Lin, The effect of metal calcium on nitrogen migration and transformation during coal pyrolysis:Mass spectrometry experiments and quantum chemical calculations, Fuel 264(2020) 116814.
[105] K. Stańczyk, Nitrogen oxide evolution from nitrogen-containing model chars combustion, Energy Fuels 13(1) (1999) 82-87.
[106] L.S. Jensen, H.E. Jannerup, P. Glarborg, A. Jensen, K. Dam-Johansen, Experimental investigation of NO from pulverized char combustion, Proc. Combust. Inst. 28(2) (2000) 2271-2278.
[107] M. Klein, G. Rotzoll, Formation of N₂O and NO during fluidized bed combustion of a single coal and char particle, in:Proceedings of the 6th International Workshop on Nitrous Oxide Emission, Turku, Finland, (1994) 7-9.
[108] A. Molina, E.G. Eddings, D.W. Pershing, A.F. Sarofim, Char nitrogen conversion:implications to emissions from coal-fired utility boilers, Prog. Energy Combust. Sci. 26(4-6) (2000) 507-531.
[109] P. Glarborg, A.D. Jensen, J.E. Johnsson, Fuel nitrogen conversion in solid fuel fired systems, Prog. Energy Combust. Sci. 29(2) (2003) 89-113.
[110] T.J. Frankcombe, S.K. Bhatia, S.C. Smith, Ab initio modelling of basal plane oxidation of graphenes and implications for modelling char combustion, Carbon 40(13) (2002) 2341-2349.
[111] Y. Shu, H.C. Wang, J.W. Zhu, G. Tian, J.Y. Huang, F. Zhang, An experimental study of heterogeneous NO reduction by biomass reburning, Fuel Process. Technol. 132(2015) 111-117.
[112] I. Aarna, E.M. Suuberg, The role of carbon monoxide in the NO carbon reaction, Energy Fuels 13(6) (1999) 1145-1153.
[113] B.J. Zhong, H. Tang, Catalytic NO reduction at high temperature by de-ashed chars with catalysts, Combust. Flame 149(1-2) (2007) 234-243.
[114] P. Lu, Y.Q. Wang, Z. Huang, F. Lu, Y.S. Liu, Study on NO reduction and its heterogeneous mechanism through biomass reburning in an entrained flow reactor, Energy Fuels 25(7) (2011) 2956-2962.
[115] H. Yamashita, A. Tomita, H. Yamada, T. Kyotani, L.R. Radovic, Influence of char surface chemistry on the reduction of nitric oxide with chars, Energy Fuels 7(1) (1993) 85-89.
[116] C. Pevida, A. Arenillas, F. Rubiera, J.J. Pis, Heterogeneous reduction of nitric oxide on synthetic coal chars, Fuel 84(17) (2005) 2275-2279.
[117] C. Pevida, A. Arenillas, F. Rubiera, J.J. Pis, Synthetic coal chars for the elucidation of NO heterogeneous reduction mechanisms, Fuel 86(1-2) (2007) 41-49.
[118] Z.B. Zhao, W. Li, J.S. Qiu, X.Z. Wang, B.Q. Li, Influence of Na and Ca on the emission of NO x during coal combustion, Fuel 85(5-6) (2006) 601-606.
[119] X.Y. Wu, Q. Song, H.B. Zhao, Q. Yao, Catalytic mechanism of inherent potassium on the char-NO reaction, Energy Fuels 29(11) (2015) 7566-7571.
[120] J. Yang, G. Mestl, D. Herein, R. Schlögl, J. Find, Reaction of NO with carbonaceous materials:2. Effect of oxygen on the reaction of NO with ashless carbon black, Carbon 38(5) (2000) 729-740.
[121] T. Suzuki, T. Kyotani, A. Tomita, Study on the carbon-nitric oxide reaction in the presence of oxygen, Ind. Eng. Chem. Res. 33(11) (1994) 2840-2845.
[122] H. Xu, L.D. Smoot, S.C. Hill, Computational model for NO_x reduction by advanced reburning, Energy Fuels 13(2) (1999) 411-420.
[123] M.T. Javed, N. Irfan, B.M. Gibbs, Control of combustion-generated nitrogen oxides by selective non-catalytic reduction, J. Environ. Manage. 83(3) (2007) 251-289.
[124] S. Li, X.L. Wei, Behavior of alkali metal hydroxides/chlorides for NO reduction in a biomass reburning process, Energy Fuels 25(8) (2011) 3465-3475.
[125] Z.B. Zhao, W. Li, B.Q. Li, Catalytic reduction of NO by coal chars loaded with Ca and Fe in various atmospheres, Fuel 81(11-12) (2002) 1559-1564.
[126] X.X. Cheng, X.P. Wang, Z.Q. Wang, C.Y. Ma, M.X. Wang, Investigation on NO reduction and CO formation over coal char and mixed iron powder, Fuel 245(2019) 52-64.
[127] Y.G. Chen, Z.C. Guo, Z. Wang, Influence of CeO₂ on NO_x emission during iron ore sintering, Fuel Process. Technol. 90(7-8) (2009) 933-938.
[128] Y.X. Wang, J. Posthuma de Boer, F. Kapteijn, M. Makkee, Next generation automotive DeNO_x catalysts:Ceria what else?, ChemCatChem 8(1) (2016) 102-105.
[129] Y.X. Wang, M. Makkee, The influence of CO₂ on NO reduction into N₂ over reduced ceria-based catalyst, Appl. Catal. B 221(2018) 196-205.
[130] Z.J. Gong, W.F. Wu, Z.W. Zhao, B.W. Li, Combination of catalytic combustion and catalytic denitration on semi-coke with Fe₂O₃ and CeO₂, Catal. Today 318(2018) 59-65.
[131] A.M. Oyarzún, L.R. Radovic, T. Kyotani, An update on the mechanism of the graphene-NO reaction, Carbon 86(2015) 58-68.
[132] X.X. Zhang, R.Y. Lin, Effect of alkali metal elements on nitric oxide chemisorption at the edge of char a DFT study, Energy Procedia 158(2019) 4805-4809.
[133] Y. Li, W.D. Fan, Experimental research on the NO_x evolvement of pulverized coal combusted in CO₂, Ar and N₂ atmospheres, Energy Convers. Manage. 106(2015) 457-465.
[134] W.D. Fan, Y. Li, M. Xiao, Effect of preoxidation O₂ concentration on the reduction reaction of NO by char at high temperature, Ind. Eng. Chem. Res. 52(18) (2013) 6101-6111.
[135] L. Liu, J. Jin, Y.Y. Lin, F.X. Hou, S.J. Li, The effect of calcium on nitric oxide heterogeneous adsorption on carbon:A first-principles study, Energy 106(2016) 212-220.
[136] A. Montoya, T.N. Truong, A.F. Sarofim, Application of density functional theory to the study of the reaction of NO with char-bound nitrogen during combustion, J. Phys. Chem. A 104(36) (2000) 8409-8417.
[137] P. Chen, M.Y. Gu, X. Chen, J.C. Chen, Study of the reaction mechanism of oxygen to heterogeneous reduction of NO by char, Fuel 236(2019) 1213-1225.
[138] P. Chen, M.Y. Gu, G. Chen, F.S. Liu, Y.Y. Lin, DFT study on the reaction mechanism of N₂O reduction with CO catalyzed by char, Fuel 254(2019) 115666.
[139] H.Y. Zhu, B.M. Sun, J. Xin, S.J. Yin, H.P. Xiao, Quantum chemistry research on NO heterogeneous reduction by char with the participation of CO under oxyfuel combustion atmosphere, J. China Coal Soc. 40(7) (2015) 1641-1647. (in Chinese)

A review on nitrogen transformation and conversion during coal pyrolysis and combustion based on quantum chemical calculation and experimental study

A review on nitrogen transformation and conversion during coal pyrolysis and combustion based on quantum chemical calculation and experimental study

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