我组属于理论化学、原子分子物理和计算材料方向课题组，科研成果均以论文形式体现。近年来，已在国外发表多篇高质量SCI检索源科研论文，代表性成果在《The Journal of Physical Chemistry C》、《The Journal of Chemical Physics》、《Journal of Catalysis》等重要期刊上发表。

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[16] Meng-Yuan Yao, Qian-Lin Tang*, Cong Chen, Tian-Tian Zhang, Xiao-Xuan Duan, Xian Zhang, Mao-Lin Zhang, Wen Hu, "A First Principles Study of the Adsorption and Hydrogenation of Formic Acid on a Cu₃Zn Material: Implication for Bulk Alloying Effect on CO₂ Hydrogenation Reactivity of Cu/ZnO-based Catalysts", Comput. Mat. Sci., 2022, 205, 111222 (JCR-II区；影响因子= 3.300).

[15] Tian-Tian Zhang, Qian-Lin Tang^*, Meng-Yuan Yao, Cong Chen, Xiao-Xuan Duan, Qi Wang, Xian Zhang, Mao-Lin Zhang, Wen Hu, "Quantum Chemical DFT Study of Molecular adsorption of H₂S on clean and chemically modified Au(110) surfaces", Appl. Surf. Sci., 2021, 542, 148595 (JCR-I区；影响因子= 6.182).

[14] Fan, Xu; Tang, Qian-Lin^*;  Zhang, Xian; Zhang, Tian-Tian; Wang, Qi, Duan, Xiao-Xuan; Zhang, Mao-Lin; Yao, Meng-Yuan,"Comprehensive theoretical analysis of the influence of surface alloying by zinc on the catalytic performance of Cu(110) for the production of methanol from CO₂ selective hydrogenation: Part 1 - Thermochemical aspects", Appl. Surf. Sci., 2019, 469, 841-853 (JCR-I区；影响因子= 4.439).

[13] Tang, Qian-Lin^*; Zhang, Tian-Tian;Zhang, Xian; Fan, Xu; Wang, Qi; Yao, Meng-Yuan, "Interaction of Hydrogen Sulfide with Solid Surfaces: A Theoretical Aspect", Surf. Sci. Rep., 2018, in review  (JCR-I区；影响因子= 17.800).

[12] Tang, Qian-Lin^*; Duan, Xiao-Xuan;Zhang Tian-Tian;Fan, Xu; Zhang Xian, "Comparative Theoretical Study of the Chemistry of Hydrogen Sulfide on Cu(100) and Au(100): Implications for Sulfur Tolerance of Water-Gas Shift Nanocatalysts", J. Phys. Chem. C, 2016, 120(44), 25351–25360 (JCR-I区；影响因子= 4.484).

[11] Tang, Qian-Lin^*; Duan, Xiao-Xuan; Liu, Bei; Wei, An-Qing; Liu, Sheng-Long; Wang, Qi; Liang, Yan-Ping; Ma, Xiao-Hua, "A density functional study on properties of a Cu₃Zn material and CO adsorption onto its surfaces", Appl. Surf. Sci., 2016, 363, 128-139 (JCR-I区；影响因子= 4.439).

[10] Tang, Qian-Lin^*; Zou, Wen-Tian; Huang, Run-Kun; Wang, Qi; Duan, Xiao-Xuan, "Effect of the components’ interface on the synthesis of methanol over Cu/ZnO from CO₂/H₂: A microkinetic analysis based on DFT+U calculations", Phys. Chem. Chem. Phys., 2015, 17(11), 7317-7333 (JCR-I区；影响因子= 3.906).

[9] Tang, Qian-Lin^*; Luo, Qing-Hong, "Adsorption of CO₂ at ZnO: A Surface Structure Effect from DFT+U Calculations", J. Phys. Chem. C, 2013, 117,  22954-22966 (JCR-I区；影响因子= 4.484).

[8] Tang, Qian-Lin^*, "H₂S Splitting on Cu(110): Insight from Combined Periodic Density Functional Theory Calculations and Microkinetic Simulation", Int. J. Quantum Chem., 2013, 113, 1992-2001 (JCR-III区；影响因子= 2.568).

[7] Tang, Qian-Lin^*; Zhang, Si-Rui; Liang, Yan-Ping, "Influence of Step Defects on the H2S Splitting on Copper Surfaces from First-Principles Microkinetic Modeling", J. Phys. Chem. C, 2012, 116, 20321-20331 (JCR-I区；影响因子= 4.484).

[6] Tang, Qian-Lin; Liu, Zhi-Pan^*, "Identification of the Active Cu Phase in the Water-Gas Shift Reaction over Cu/ZrO2 from First Principles", J. Phys. Chem. C, 2010, 114, 8423-8430 (JCR-I区；影响因子= 4.484).

[5] Tang, Qian-Lin; Hong, Qi-Jun; Liu, Zhi-Pan^*, "CO2 Fixation into Methanol at Cu/ZrO2 Interface from First Principles Kinetic Monte Carlo", J. Catal., 2009, 263, 114-122 (JCR-I区；影响因子= 6.759).

[4] Tang, Qian-Lin; Chen, Zhao-Xu^*; He, Xiang, "A Theoretical Study of the Water Gas Shift Reaction Mechanism on Cu(111) Model System", Surf. Sci., 2009, 603, 2138-144 (JCR-III区；影响因子= 1.997).

[3] Tang, Qian-Lin; Chen, Zhao-Xu^*, "Influence of Aggregation, Defects, and Contaminant Oxygen on Water Dissociation at Cu(110) Surface: A Theoretical Study", J. Chem. Phys., 2007, 127, 104707 (JCR-I区；影响因子= 3.333).

[2] Tang, Qian-Lin; Chen, Zhao-Xu^*, "Density Functional Slab Model Studies of Water Adsorption on Flat and Stepped Cu Surfaces", Surf. Sci., 2007, 601, 954-964 (JCR-III区；影响因子= 1.997).

[1] Tang, Qian-Lin; Huang, Zong-Hao.^*; Meng, Su-Ci , "Ab initio and DFT Study of the Charging-discharging Mechanism of Lithium Intercalated Graphite", Acta Chim. Sin., 2003, 61, 1582-1586 (JCR-IV区；影响因子= 2.735).