（1） Chuncai Xiao; Baiyuan Yang; Zhangli Lai; Zhiquan Chen; Huaiyang Yang; Hui Wang; Yunzhi Zhou; Xianshi Zeng* ; First-Principles-Based Structural and Mechanical Properties of Al3Ni Under High Pressure, Crystals, 2025, 15(1): 3 (通讯作者) ； （2）Yufeng Wen; Daguo Jiang; Zhangli Lai; Xianshi Zeng*; Bo Liu; Yanan Xiao; Wen Ruan; Kai Xiong ; Exploring the CO2 Electrocatalysis Potential of 2D Metal–Organic Transition Metal–Hexahydroxytriquinoline Frameworks: A DFT Investigation, Molecules, 2024, 29(12): 2896 (通讯作者)； （3）Xianshi Zeng, Luliang Liao, Meishan Wang* and Hongming Wang*. Rare-earth metal-N6 centers in porous carbon for electrocatalytic CO2 reduction. Physical Chemistry Chemical Physics, 2023, 25, 20381-20394.（第一作者）； （4）Xianshi Zeng, Luliang Liao, Meishan Wang* and Hongming Wang*. Density functional calculation of two-dimensional transition metal-hexaiminotriphenylene (TM-HITP) electrocatalytic CO2 reduction. Catalysis Science & Technology, 2023, 5351-5364.（第一作者）； （5）Xianshi Zeng, Luliang Liao, Qiming Yu*, Meishan Wang, and Hongming Wang*. Theoretical Prediction of Electrocatalytic Reduction of CO2 Using a 2D Catalyst Composed of 3d Transition Metal and Hexaamine Dipyrazino Quinoxaline. Chemistry A European Journal, 2023, e202302232. （第一作者）； （6） Xianshi Zeng, Zongxing Tu, Yanli Yuan, Luliang Liao, Chuncai Xiao, Yufeng Wen* and Kai Xiong, Two-Dimensional Transition Metal-Hexaaminobenzene Monolayer Single-Atom Catalyst for Electrocatalytic Carbon Dioxide Reduction, Nanomaterials, 2022, 12, 4005. （第一作者）； （7）Xianshi Zeng, Chuncai Xiao, Luliang Liao, Zongxing Tu, Zhangli Lai, Kai Xiong, and Yufeng Wen*, Two-Dimensional (2D) TM-Tetrahydroxyquinone Metal–Organic Framework for Selective CO2 Electrocatalysis: A DFT Investigation, Nanomaterials, 2022, 12, 4049. （第一作者）； （8） Chuncai Xiao, Zongxing Tu,Luliang Liao, Zhiwen Liu , Yufeng Wen , Xianshi Zeng*. Investigating the β-Mg17Al12 Alloy under Pressure Using First-Principles Methods: Structure, Elastic Properties, and Mechanical Properties. Crystals. 2022; 12(12):1741. （通讯作者）； （9） Xianshi Zeng, Rufang Peng, Yanlin Yu, Zuofu Hu, Yufeng Wen*, Lin Song. Pressure Effect on Elastic Constants and Related Properties of Ti3Al Intermetallic Compound:A First-Principles Study. Materials, 2018,11(10):2015. （第一作者）； （10） Xianshi Zeng, Rufang Peng, Yanlin Yu, Zuofu Hu, Yufeng Wen*, Lin Song. First-Principles Calculations on Structural Property and Anisotropic Elasticity of γ1-Ti4Nb3Al9 under Pressure. Materials, 2018,11(10):2025. （第一作者）； （11）Xianshi Zeng, Huijun Wan, Siling Guo, Qingdong Gou, Donglan Wu, Yufeng Wen*, Lili Liu. The ideal strengths of superconducting MgCNi3 and CdCNi3. Journal of Superconductivity and Novel Magnetism, 2018,31:2355-2361. （第一作者）； （12）Xianshi Zeng, Yuanxiu Ye, Shenlin Zou, Qingdong Gou, Yufeng Wen*, Ping Ou. Firstprinciples study of the nonlinear elasticity of rare-earth hexaborides REB6 (RE = La, Ce). Crystals, 2017,7:320. （第一作者） |
