本课题组致力于低维纳米材料的理论计算研究，包括预测新型二维材料的物理化学特性及在催化和能源储存领域的应用，金属团簇的结构和生长机理，光吸收特性及在均相催化和电催化反应的作用机制。热烈欢迎对计算材料学和计算化学有浓厚兴趣的本科生、硕士生和博士生及其它优秀学者加入本课题组。请发邮件至qingtang@cqu.edu.cn
代表性论文：
13. Zhou Huang, Fuhua Li, Yongduo Liu, Siguo Chen, Zidong Wei*, Qing Tang* The role of nitrogen sources and hydrogen adsorption on the dynamic stability of Fe–N–C catalysts in oxygen reduction reaction. Chemical Science
12. Fang Sun, Lubing Qin, Zhenghua Tang*, Guocheng Deng, Megalamane S Bootharaju, Zidong Wei*, Qing Tang*, Taeghwan Hyeon. -SR Removal or –R Removal? A Mechanistic Revisit on the Puzzle of Ligand Etching of Au25(SR)18 Nanoclusters during Electrocatalysis. Chemical Science 2023 14 (38), 10532-10546
11. Lubing Qin, Fang Sun, Zhiheng Gong, Guanyu Ma, Yan Chen, Qing Tang*, Liang Qiao, Renheng Wang*, Zhao-Qing Liu, Zhenghua Tang*. Electrochemical NO3– Reduction Catalyzed by Atomically Precise Ag30Pd4 Bimetallic Nanocluster: Synergistic Catalysis or Tandem Catalysis? ACS Nano 2023 17 (13), 12747–12758.
10. Guocheng Deng, Jimin Kim, Megalamane S Bootharaju*, Fang Sun, Kangjae Lee, Qing Tang*, Yun Jeong Hwang*, Taeghwan Hyeon*. Body-Centered-Cubic-Kernelled Ag15Cu6 Nanocluster with Alkynyl Protection: Synthesis, Total Structure, and CO2 Electroreduction. Journal of American Chemical Society 2023 145 (6), 3401–3407.
9. Fang Sun, Qing Tang*, De-en Jiang*. Theoretical Advances in Understanding and Designing the Active Sites for Hydrogen Evolution Reaction. ACS Catalysis 2022 12 (14), 8404-8433
8. Xiaoshuang Ma, Fang Sun, Lubing Qin, Yonggang Liu, Xiongwu Kang, Likai Wang, De-en Jiang, Qing Tang*, Zhenghua Tang*. Electrochemical CO2 reduction catalyzed by atomically precise alkynyl-protected Au7Ag8, Ag9Cu6, and Au2Ag8Cu5 nanoclusters: probing the effect of multi-metal core on selectivity. Chemical Science 2022 13 (34), 10149-10158
7. Fang Sun, Chaofang Deng, Shufang Tian, Qing Tang*. Oxygen Electrocatalysis by [Au25(SR)18]: Charge, Doping, and Ligand Removal Effect. ACS Catalysis 2021 11 (13), 7957-7969
6. Lubing Qin, Fang Sun, Xiaoshuang Ma, Guanyu Ma, Yun Tang, Likai Wang, Qing Tang*, Rongchao Jin*, Zhenghua Tang*. Homoleptic Alkynyl-Protected Ag15 Nanocluster with Atomic Precision: Structural Analysis and Electrocatalytic Performance toward CO2 Reduction. Angewandte Chemie International Edition 2021 60, 26136–2614.
5. Jinyu Gan, Fuhua Li, Qing Tang*. Vacancies-Engineered M2CO2 MXene as an Efficient Hydrogen Evolution Reaction Electrocatalyst. Journal of Physical Chemistry Letters 2021 12 (20), 4805–4813.
4. Qing Tang, Guoxiang Hu, Victor Fung, De-en Jiang*. Insights into Interfaces, Stability, Electronic Properties, and Catalytic Activities of Atomically Precise Metal Nanoclusters from First Principles. Accounts of Chemical Research 2018 51 (11), 2793-2802.
3. Qing Tang, Yongjin Lee, Dai-Ying Li, Woojun Choi, CW Liu*, Dongil Lee*, De-en Jiang*. Lattice-Hydride Mechanism in Electrocatalytic CO2 Reduction by Structurally Precise Copper-Hydride Nanoclusters. Journal of the American Chemical Society 2017 139 (28), 9728-9736.
2. Qing Tang, De-en Jiang*. Mechanism of Hydrogen Evolution Reaction on 1T-MoS2 from First Principles. ACS Catalysis 2016 6 (8), 4953-4961.
1. Qing Tang, Zhen Zhou*, Panwen Shen. Are MXenes Promising Anode Materials for Li Ion Batteries? Computational Studies on Electronic Properties and Li Storage Capability of Ti3C2 and Ti3C2X2 (X = F, OH) Monolayer. Journal of the American Chemical Society 2012 134 (40), 16909-16916.