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[1] Yingju Yang, Jing Liu*, Feng Liu, Zhen Wang, Dawei Wu. FeS2-anchored transition metal single atoms for high-efficient overall water splitting: A DFT computational screening study. Journal of Materials Chemistry A, 2021, 9, 2438 - 2447
[2] Junyan Ding, Yingju Yang, Jing Liu*, Feng Liu, Yingni Yu. Experimental and theoretical studies on formaldehyde catalytic combustion over Cu-Fe spinel-type catalyst. Proceedings of the Combustion Institute, 2021, 38: 6483-6491
[3] Yingju Yang, Jing Liu*, Zhen Wang, Yingni Yu. Reaction mechanism of elemental mercury oxidation to HgSO4 during SO2/SO3 conversion over V2O5/TiO2 catalyst. Proceedings of the Combustion Institute, 2021, 38: 4317-4325
[4] Chenkai Gu, Dai Tang, Zhenzi Yu, Jing Liu*, David S. Sholl*. Construction of an anion-pillared MOF database and the screening of MOFs suitable for Xe/Kr separation. ACS Applied Materials & Interfaces, 2021, 13, 11039–11049
[5] Yingju Yang, Jing Liu*, Dawei Wu, Junyan Ding, Bo Xiong. Two-dimensional pyrite supported transition metal for highly-efficient electrochemical CO2 reduction: A theoretical screening study. Chemical Engineering Journal, 2021
[6] Dawei Wu, Jing Liu*, Yingju Yang, Yongchun Zhao, Ying Zheng. The role of SO2 in arsenic removal by carbon-based sorbents: A DFT study. Chemical Engineering Journal, 2021, 410, 128439
[7] Yingju Yang, Jing Liu*, Zhen Wang, Junyan Ding, Yingni Yu. Charge-distribution modulation of copper ferrite spinel-type catalysts for highly efficient Hg0 oxidation. Journal of Hazardous Materials, 2021, 402, 123576
[8] Aijia Zhang, Jing Liu*, Zhen Zhang, Yingju Yang, Yingni Yu, Yongchun Zhao. Insights into the mechanism of lead species adsorption over Al2O3 sorbent. Journal of Hazardous Materials, 2021, 413, 125371
[9] Feng Liu, Fan Wu, Jing Liu*, Yu Li, Yingju Yang. Experimental and theoretical insights into the mechanism of spinel CoFe2O4 reduction in CO chemical looping combustion. Fuel, 2021, 293, 120473
[10] Yu Li, Jing Liu*, Feng Liu, Yingju Yang, Ruixue Fang. Mechanistic study of the effect of oxygen vacancy and sulfur poisoning on the reaction of copper ferrite spinel with CO during chemical-looping combustion. Fuel, 2021, 299, 120931
[11] Zhen Zhang, Jing Liu*, Zhen Wang, Yingju Yang. Efficient capture of gaseous elemental mercury based on novel copper-based metal–organic frameworks. Fuel, 2021, 289, 119791
[12] Zhen Zhang, Jing Liu*, Zhen Wang, Junying Zhang. Bimetallic Fe-Cu based metal-organic frameworks as efficient adsorbents for gaseous elemental mercury removal. Industrial & Engineering Chemistry Research, 2021, 60, 1, 781–789
[13] Jianbo Hu, Fan Wu, Chenkai Gu, Jing Liu*. Computational design of porous framework materials with transition metal alkoxide ligands for highly selective separation of N2 over CH4. Industrial & Engineering Chemistry Research, 2021, 60, 1, 378–386
[14] Jianbo Hu, Chenkai Gu, Jing Liu*. Post-Synthetic metalation of porous framework materials for achieving high natural gas storage and working capacity: GCMC simulations. Microporous & Mesoporous Materials, 2021, 315, 110931
[15] Xuchen Yan, Jing Liu*, Yingju Yang, Zhen Wang, Ying Zheng. A catalytic reaction scheme for NO reduction by CO over Mn-terminated LaMnO3 perovskite: A DFT study. Fuel Processing Technology, 2021, 216, 106798
[16] Junyan Ding, Jing Liu*, Yingju Yang, Zhen Wang, Yingni Yu. Reaction mechanism of dichloromethane oxidation on LaMnO3 perovskite. Chemosphere, 2021, 277, 130194
[17] Zhen Zhang, Jing Liu*, Fenghua Shen. On-line detection and kinetic study of selenium release during combustion, gasification and pyrolysis of sawdust. Chemosphere, 2021, 277, 130363
[18] Jinchuan Zhang#, Yingju Yang#, Jing Liu*, Bo Xiong. Mechanistic understanding of CO2 hydrogenation to methane over Ni/CeO2 catalyst. Applied Surface Science, 2021, 558, 149866
[19] Junyan Ding, Yingju Yang, Jing Liu*, Liming Zhao, Yingni Yu. Mechanistic study on the role of oxygen vacancy for methylene chloride oxidation over La-Mn perovskite. Applied Surface Science, 2021, 559, 149979
[20] Ruixue Fang, Feng Liu, Jing Liu*, Yu Li. Experimental and theoretical insights into the reaction mechanism of spinel CuMn2O4 with CO in chemical-looping combustion. Applied Surface Science, 2021, 561, 150065
[21] Chenkai Gu, Yang Liu, Weizhou Wang, Jing Liu*, Jianbo Hu. Effects of Functional Groups for CO2 Capture using Metal Organic Frameworks. Frontiers of Chemical Science and Engineering, 2021, 15: 437-449
[22] Feng Liu, Jing Liu*, Yu Li, Ruixue Fang. Theoretical study of reduction mechanism of Fe2O3 by H2 during chemical looping combustion. Chinese Journal of Chemical Engineering, 2021
[23] Wei He, Jing Lu, Lidong Zhang, Jing Liu*, Lixia Wei*. Theoretical Studies on the Reaction Kinetics of Methyl 2-Furoate with Hydroxyl Radical, Chinese Journal of Chemical Physics, 2021
[24] Yingju Yang, Jing Liu*, Zhen Wang. Reaction mechanisms and chemical kinetics of mercury transformation during coal combustion. Progress in Energy and Combustion Science, 2020, 79, 100844
[25] Yingju Yang, Jing Liu*, Zhen Wang, Feng Liu, Junyan Ding. CO2-mediated sulfur evolution chemistry of pyrite oxidation during oxy-fuel combustion. Combustion and Flame, 2020, 218: 75-83
[26] Jianbo Hu, Yang Liu, Jing Liu*, Chenkai Gu. Chelation of transition metals into MOFs as a promising method for enhancing CO2 capture: a computational study. AIChE Journal, 2020, 66, e16835
[27] Zhen Zhang, Jing Liu*, Fenghua Shen, Yuchen Dong. Temporal influence of reaction atmosphere and chlorine on arsenic release in combustion, gasification and pyrolysis of sawdust. Journal of Hazardous Materials, 2020, 382, 121047
[28] Zhen Wang, Jing Liu*, Yingju Yang, Yingni Yu, Xuchen Yan, Zhen Zhang. Insights into the catalytic behavior of LaMnO3 perovskite for Hg0 oxidation by HCl. Journal of Hazardous Materials, 2020, 383, 121156
[29] Zhen Wang, Jing Liu*, Yingju Yang, Yingni Yu, Xuchen Yan, Zhen Zhang. AMn2O4 (A= Cu, Ni and Zn) sorbents coupling high adsorption and regeneration performance for elemental mercury removal from syngas. Journal of Hazardous Materials, 2020, 388, 121738
[30] Zhen Wang, Jing Liu*, Yingju Yang, Yingni Yu, Xuchen Yan, Zhen Zhang. Experimental and DFT studies of the role of H2S in Hg0 removal from syngas over CuMn2O4 sorbent. Chemical Engineering Journal, 2020, 123616
[31] Zhen Wang, Jing Liu*, Yingju Yang, Feng Liu, Yingni Yu, and Xuchen Yan. Molecular mechanistic nature of elemental mercury oxidation by surface oxygens over Co3O4 catalyst. Journal of Physical Chemistry C, 2020, 124: 4605-4612
[32] Zhen Wang, Yingju Yang*, Jing Liu*, Feng Liu, Xuchen Yan. Experimental and theoretical insights into the effect of syngas components on Hg0 removal over CoMn2O4 sorbent. Industrial & Engineering Chemistry Research, 2020, 59, 16, 8078-8085
[33] Zhen Zhang, Jing Liu*, Fenghua Shen, Zhen Wang. Temporal release behavior of potassium during pyrolysis and gasification of sawdust particles. Renewable Energy, 2020, 156, 98-106
[34] Dawei Wu, Yingju Yang*, Jing Liu*, Ying Zheng. Plasma-modified N/O-doped porous carbon for CO2 capture: an experimental and theoretical Study. Energy & Fuels, 2020, 34: 6077-6084
[35] Zhen Wang, Jing Liu*, Yingju Yang, Yingni Yu, Xuchen Yan, Zhen Zhang. Regenerable CoxMn3-xO4 spinel sorbents for elemental mercury removal from syngas: experimental and DFT studies. Fuel, 2020, 266, 117105
[36] Zhen Wang, Jing Liu*, Yingju Yang, Fenghua Shen, Yingni Yu, Xuchen Yan. Elucidating the mechanism of Hg0 oxidation by chlorine species over Co3O4 catalyst at molecular level. Applied Surface Science, 2020, 513, 145885
[37] Chenkai Gu, Jing Liu*, Jianbo Hu, Dawei Wu. Metal-organic frameworks chelated by zinc fluorides for ultra-high affinity to acetylene during C2/C1 separations. Fuel, 2020, 266, 117037
[38] Chenkai Gu, Jing Liu*, Jianbo Hu, Dawei Wu. Highly efficient separations of C2H2 from C2H2/CO and C2H2/H2 in metal-organic frameworks with ZnF2 chelation: A molecular simulation study. Fuel, 2020, 271, 117598
[39] Junyan Ding, Yingju Yang, Jing Liu*, Zhen Wang. Catalytic reaction mechanism of formaldehyde oxidation by oxygen species over Pt/TiO2 catalyst. Chemosphere, 2020, 248, 125980
[40] Yingju Yang, Jing Liu*, Feng Liu, Dawei Wu. Reaction mechanism of CO2 methanation over Rh/TiO2 catalyst. Fuel, 2020, 276, 118093
[41] Chenkai Gu, Weizhou Wang, Jianbo Hu, Jing Liu*. Computational screening of heterocycle decorations in metal-organic frameworks for efficient C2/C1 adsorption and separation. Fuel, 2020, 279, 118431