Welcome to Zhenming’s Homepages

 
Dr. Zhenming Xu

Assistant Professor

College of Materials Science and Technology,
Nanjing University of Aeronautics and Astronautics (NUAA)

 

Research Interests

Computational Understanding and Design of Energy, Electronic, Environmental Catalysis Related Materials

For battery materials, environmental catalytic materials, magnetic materials and metallurgical molten salts, using the first-principles calculations based on density functional theory (DFT), combining with other advanced computational material science methods (Molecular Dynamics Simulation, High-Throughput Calculations, Data Mining, Material Genomics Technology, Machine Learning, etc.), to study the relationship between the structure and properties of matter at the electronic-atomic-molecular-mesoscopic scale, and to carry out theoretical calculations and design of new materials. Cooperate with experimenters in the battery field to help explain experimental phenomena through theoretical calculations

 

Working Experience

Sep.2021-now,  Nanjing University of Aeronautics and Astronautics (NUAA), Nanjing, China

 

Education Background

2019-2020  Harvard University, Cambridge, Massachusetts, USA    
                   Material Science, PhD visiting student
2017-2021  Shanghai Jiao Tong University (SJTU), Shanghai, China                         
                   PhD Degree of Mechanical Engineering
2014-2017  Central South University (CSU), Changsha, China           
                   Master Degree of Metallurgical Engineering               
2010-2014  Jiangxi University of Science and Technology (JUST), Ganzhou, China            
                   Bachelor Degree of Metallurgical Engineering 

 

Awards/Scholarships/Honors

2021 Outstanding Graduate of SJTU
2019 China Scholarship Council (CSC) Scholarship
2019 National Scholarship of PhD Graduate Student
2019 Excellent Master Dissertation of Hunan province
2018 Excellent Master Dissertation of CSU
2018 Best Poster Presentation Award of the Second International Conference on Energy Storage Materials
2018 Graduate Excellent Scholarship of SJTU
2016 National Scholarship of Master Graduate Student

 
During the study of master’s and doctoral degrees, as the first author ((supervisor as the first author (student as the second author), co-first author, corresponding author) published more than 19 papers in the international authoritative journals, including Adv. Mater., Adv. Energy Mater., npj Comput. Mater., Chem. Mater., J. Mater. Chem. A, Chem. Eng. J., ACS Appl. Mater. Interfaces, Carbon, Appl. Surf. Sci., J. Alloys Compd, J. Phys. Chem. C, Phys. Chem. Chem. Phys., etc.

Research Publications (†equal contribution,*corresponding author)

51. Zhenming Xu, Can large lattice volume always facilitate ion diffusion in solids? Energy Storage Materials, 2024, 69, 103433.
50. 许真铭*, 郑明波, 刘振辉, 刘庆生. 基于项目式教学的计算化学和计算材料学实验设计——锂离子电池有机电解液分子动力学模拟. 化学教育, 2024, 45(6), 91-98.
49. 许真铭*, 郑明波, 刘振辉, 陈铎, 刘庆生. 基于项目式教学的计算材料学实验设计——锂离子电池正极材料LiFePO4第一性原理计算. 大学化学, 2024, 39(4), 140-148.
48. 许真铭*, 刘庆生, 陈江安. Materials Studio软件在计算化学和计算材料学课程教学中的应用. 大学化学, 2024, 39(1): 332-339.
47. 窦智, 段慧宇, 林奕希, 夏颖慧, 郑明波*, 许真铭*. 固体电解质界面层锂合金相的高通量筛选与界面离子输运研究. 物理化学学报, 2024, 40(3), 2305039. 
46. Zhenming Xu*. Molecular dynamics simulation unveiling anion charge and lattice volume dependent Li ion diffusion in lithium compounds. Computational Materials Science, 2023, 228, 112372.
45. Xiaodong Shi†, Zhenming Xu†, Yan Tang, Yunxiang Zhao, Bingan Lu, and Jiang Zhou. Nitrogen/phosphorus co-doped carbon decorated with metallic zinc for high-performance potassium-ion batteries. Applied Physics Letters, 2023, 123(4), 041903.
44. Zhenming Xu, Huiyu Duan, Zhi Dou, Mingbo Zheng, Yixi Lin, Yinghui Xia, Haitao Zhao, and Yongyao Xia. Machine learning molecular dynamics simulation identifying weakly negative effect of polyanion rotation on Li-ion migration. npj Computational Materials, 2023, 9, 105.
43. Zhenming Xu, Junwu Tian, Zhi Dou, Mingbo Zheng, Yixi Lin, Huiyu Duan, Hong Zhu, and Yongyao Xia. Computational Understandings of Cation Configuration-Dependent Redox Activity and Oxygen Dimerization in Lithium-Rich Manganese-Based Layered Cathodes. ACS Applied Energy Materials, 2023, 6(11), 6006
42. Wei Zhang, Yulun Wu, Yuhang Dai, Zhenming Xu*, Liang He, Zheng Li, Shihao Li, Ruwei Chen, Xuan Gao, Wei Zong, Fei Guo, Jiexin Zhu, Haobo Dong, Jianwei Li, Chumei Ye, Simin Li, Feixiang Wu, Zhian Zhang*, Guanjie He*, Yanqing Lai, Ivan P. Parkin*. “Mn-locking” effect by anionic coordination manipulation stabilizing Mn-rich phosphate cathodes. Chemical Science, 2023, 14, 8662-8671.
41. Xudong Chen, Yuan Wu, Yang Zhou, Zhenming Xu*, Cunqi Wu, Lei Li, Cheng Li, Xiaogang Zhang*, and Hao Tong*. Preparation of sulfur vacancy modified NiCo2S4@ NiCoS2 core-shell electrode material and its application in asymmetric supercapacitors. Electrochimica Acta, 2023, 454, 142376.
40. Wuliang Feng, Jiaming Hu, Guannan Qian, Zhenming Xu, Guibin Zan, Yijin Liu, Fei Wang, Chunsheng Wang and Yongyao Xia, Stabilization of garnet/Li interphase by diluting the electronic conductor, Science Advance, 2022, 8(42), eadd8972.
39. Zhenming Xu, Xi Chen, Hong Zhu, Xin Li, Anharmonic cation-anion coupling dynamics assisted lithium-ion diffusion in sulfide solid electrolytes, Advanced Materials, 2022, 34, 2207411.
38. Yang Zhou, Hao Tong*, Yuan Wu, Xudong Chen, Cunqi Wu, Zhenming Xu*, Laifa Shen, and Xiaogang Zhang*, A Dendrite-Free Zn Anode Co-modified with In and ZnF2 for Long-Life Zn-Ion Capacitors, ACS applied materials & interfaces, 2022, 14, 46665.
37. Lingjun Wu†, Zhenming Xu†, Zixuan Wang, Zijian Chen, Zhichao Huang, Chao Peng, Xiangdong Pei, Xiangguo Li, Jonathan Mailoa, Chang-yu Hsieh, Tao Wu, Xue-feng Yu, Haitao Zhao, Machine learning accelerated carbon neutrality research using big data - from predictive models to interatomic potentials. Science China Technological Sciences, 2022, 65, 65, 2274.
36. Zhenming Xu, Yongyao Xia, Progress, challenges and perspectives of computational studies on glassy superionic conductors for solid-state batteries. Journal of Materials Chemistry A, 2022, 10, 11854-11880.
35. Wei Zhang, Yulun Wu, Zhenming Xu*, Huangxu Li, Ming Xu, Jianwei Li, Yuhang Dai, Wei Zong, Ruwei Chen, Liang He, Zhian Zhang*, Dan J. L. Brett, Guanjie He*, Yanqing Lai*, Ivan P. Parkin, Rationally Designed Sodium Chromium Vanadium Phosphate Cathodes with Multi-Electron Reaction for Fast-Charging Sodium-Ion Batteries. Advanced Energy Materials, 2022, 12, 2201065
34. Xuejun Lai, Zhenming Xu, Xianfeng Yang, Qiongjie Ke, Qingshuai Xu, Zaisheng Wang, Yingying Lu, Yongcai Qiu, Long Cycle Life and High‐Rate Sodium Metal Batteries Enabled by Regulating 3D Frameworks with Artificial Solid‐State Interphases, Advanced Energy Materials, 2022, 12(10), 2103540.
33. Eva Gil-González, Luhan Ye, Yichao Wang, Zulipiya Shadike, Zhenming Xu, Enyuan Hu, Xin Li, Synergistic effects of chlorine substitution in sulfide electrolyte solid state batteries, Energy Storage Materials, 2022, 45, 484-493.
32. Wei Zhang, Zhenming Xu, Huangxu Li, Ming Xu, Sha Wang, Zheng Li, Aonan Wang, Liuyun Zhang, Liang He, Shihao Li, Bin Zhu, Zhian Zhang, Yanqing Lai, All-climate and air-stable NASICON-Na2TiV(PO4)3 cathode with three-electron reaction toward high-performance sodium-ion batteries, Chemical Engineering Journal, 2022, 133542. 
31. Chaohong Guan, Zhenming Xu, Hong Zhu, Xiaojun Lv, Qingsheng Liu, Insights into the mechanism of fluoride adsorption over different crystal phase alumina surfaces, Journal of Hazardous Materials, 2021, 423, 127109.
30. Ronghan Chen, Zhenming Xu, Yuechuan Lin, Buyao Lv, Shou-Hang Bo, Hong Zhu, Influence of Structural Distortion and Lattice Dynamics on Li-Ion Diffusion in Li3OCl1–xBrx Superionic Conductors, ACS Applied Energy Materials, 2021, 4, 2107.
29. Yifan Wu, Zhenming Xu, Yao Liu, Junchao Chen, Luming Peng, Olaf J Borkiewicz, Hong Zhu, Shou-Hang Bo, Yongyao Xia, Electronic Structure of Anode Material Li2TiSiO5 and Its Structural Evolution during Lithiation, The Journal of Physical Chemistry C, 2021, 125, 3733.
28. Xiaodong Shi, Zhenming Xu, Cheng Han, Runze Shi, Xianwen Wu, Bingan Lu, Jiang Zhou, Shuquan Liang, Highly Dispersed Cobalt Nanoparticles Embedded in Nitrogen-Doped Graphitized Carbon for Fast and Durable Potassium Storage, Nano-Micro Letters, 2021, 13, 1-12.
27. Zhenming Xu, Hong Zhu, Anion charge and lattice volume maps for searching lithium superionic conductors, Chemistry of Materials, 2020, 32, 4618-4626.
26. Zhenming Xu, Xin Chen, Ronghan Chen, Xin Li, Hong Zhu, Anion charge and lattice volume dependent lithium ion migration in compounds with fcc anion sublattices, npj Computational Materials, 2020, 6, 47.
25. Huimin Wen, Jiajing He, Jin Hong, Shenbao Jin, Zhenming Xu, Hong Zhu, Jingquan Liu, Gang Sha, Fangyu Yue, Yaping Dan, Efficient Er/O‐Doped Silicon Light‐Emitting Diodes at Communication Wavelength by Deep Cooling, Advanced Optical Materials, 2020, 8, 2000720.
24. Zaisheng Wang, Jiawen Yu, Mumin Rao, Xiaojin Jin, Frederik Huld, Zhenming Xu, Yong Li, Fengliu Lou, Daiqi Ye, Yongcai Qiu, Challenges, mitigation strategies and perspectives in development of Li metal anode, Nano Select, 2020, 1, 622-638.
23. Zaisheng Wang†, Zhenming Xu†, Xiaojing Jin, Jianhui Li, Changchun Ye, Weishan Li, Daiqi Ye, Yingying Lu, Yongcai Qiu, Dendrite-free and air-stable lithium metal batteries enabled by electroless plating with aluminum fluoride, Journal of Materials Chemistry A, 2020, 8, 9218-9227.
22. Xiaojun Lv, Chang Chen, Zexun Han*, Chaohong Guan, Zhenming Xu*, Shear viscosities and thermal conductivity of NaF-AlF3 molten salts: A non-equilibrium molecular dynamics study, Journal of Fluorine Chemistry, 2020, 241, 109675.
21. Na Li, Zhenming Xu, Peng Wang, Zhian Zhang, Bo Hong, Jie Li, Yanqing Lai, High-rate Lithium-Sulfur Batteries Enabled via Vanadium Nitride Nanoparticle/3D Porous Graphene through Regulating the Polysulfides Transformation, Chemical Engineering Journal, 2020, 398, 125432.
20. Chaohong Guan, Xiaojun Lv*, Zexun Han, Chang Chen, Zhenming Xu*, Qingsheng Liu, The adsorption enhancement of graphene for fluorine and chlorine from water, Applied Surface Science, 2020, 146157.
19. Hongpeng Zheng, Shaoping Wu, Ran Tian, Zhenming Xu, Hong Zhu, Huanan Duan, Hezhou Liu, Intrinsic Lithiophilicity of Li–Garnet Electrolytes Enabling High‐Rate Lithium Cycling, Advanced Functional Materials, 2019, 1906189.
18. Zhenming Xu, Xin Chen, Ke Liu, Ronghan Chen, Xiaoqin Zeng, Hong Zhu, Influence of anion charge on Li ion diffusion in a new solid-state electrolyte, Li3LaI6, Chemistry of Materials, 2019, 31, 7425-7433.
17. Zhenming Xu, Ronghan Chen, Hong Zhu, A Li2CuPS4 superionic conductor: a new sulfide-based solid-state electrolyte, Journal of Materials Chemistry A, 2019, 7, 12645-12653.
16. Zhenming Xu, Shou-Hang Bo, Hong Zhu, LiCrS2 and LiMnS2 Cathodes with Extraordinary Mixed Electron–Ion Conductivities and Favorable Interfacial Compatibilities with Sulfide Electrolyte, ACS applied materials & interfaces, 2018, 10, 36941-36953.
15. Zhenming Xu, Hong Zhu, Two-dimensional manganese nitride monolayer with room temperature rigid ferromagnetism under strain, The Journal of Physical Chemistry C, 2018, 122, 14918-14927.
14. Xiaojun Lv, Zexun Han, Jiangan Chen, Liangxing Jiang, Zhenming Xu, Qingsheng Liu, First-principles molecular dynamics study of ionic structure and transport properties of LiF-NaF-AlF3 molten salt, Chemical Physics Letters, 2018, 706, 237-242.
13. Xiang Li, Yu Qiao, Shaohua Guo, Zhenming Xu, Hong Zhu, Xiaoyu Zhang, Yang Yuan, Ping He, Masayoshi Ishida, Haoshen Zhou, Direct Visualization of the Reversible O2-/O- Redox Process in Li‐Rich Cathode Materials, Advanced Materials, 2018, 30, 1705197.
12. Zhenming Xu, Xiaojun Lv, Jiangan Chen, Liangxing Jiang, Yanqing Lai, Jie Li, DFT investigation of capacious, ultrafast and highly conductive hexagonal Cr2C and V2C monolayers as anode materials for high-performance lithium-ion batteries, Physical Chemistry Chemical Physics, 2017, 19, 7807-7819.
11. Zhenming Xu, Xiaojun Lv, Jiangan Chen, Liangxing Jiang, Yanqing Lai, Jie Li, First principles study of adsorption and oxidation mechanism of elemental mercury by HCl over MoS2 (100) surface, Chemical Engineering Journal, 2017, 308, 1225-1232.
10. Junming Li, Yun Fu, Xiaodong Shi, Zhenming Xu, Zhian Zhang, Urchinlike ZnS Microspheres Decorated with Nitrogen‐Doped Carbon: A Superior Anode Material for Lithium and Sodium Storage, Chemistry–A European Journal, 2017, 23, 157-166.
9. Zhenming Xu, Xiaojun Lv, Jie Li, Jiangan Chen, Qingsheng Liu, A promising anode material for sodium-ion battery with high capacity and high diffusion ability: graphyne and graphdiyne, RSC advances, 2016, 6, 25594-25600.
8. Zhenming Xu, Xiaojun Lv, Jiangan Chen, Liangxing Jiang, Yanqing Lai, Jie Li, Dispersion-corrected DFT investigation on defect chemistry and potassium migration in potassium-graphite intercalation compounds for potassium ion batteries anode materials, Carbon, 2016, 107, 885-894.
7. Xiaojun Lv, Zhenming Xu, Jie Li, Jiangan Chen, Qingsheng Liu, Investigation of fluorine adsorption on nitrogen doped MgAl2O4 surface by first-principles, Applied Surface Science, 2016, 376, 97-104.
6. Xiaojun Lv, Zhenming Xu, Jie Li, Jiangan Chen, Qingsheng Liu, First-principles molecular dynamics investigation on Na3AlF6 molten salt, Journal of Fluorine Chemistry, 2016, 185, 42-47.
5. Xiaojun Lv, Zhenming Xu, Jie Li, Jiangan Chen, Qingsheng Liu, Insights into stability, electronic properties, defect properties and Li ions migration of Na, Mg and Al-doped LiVPO4F for cathode materials of lithium ion batteries: A first-principles investigation, Journal of Solid State Chemistry, 2016, 239, 228-236.
4. Xiaojun Lv, Zhenming Xu, Jie Li, Jiangan Chen, Qingsheng Liu, Insights into MoS2-coated LiVPO4F for lithium ion batteries: A first-principles investigation, Journal of Alloys and Compounds, 2016, 681, 253-259.
3. Xiaojun Lv, Zhenming Xu, Jie Li, Jiangan Chen, Qingsheng Liu, Theoretical investigation on local structure and transport properties of NaF-AlF3 molten salts under electric field environment, Journal of Molecular Structure, 2016, 1117, 105-112.
2. Xiaojun Lv, Zhenming Xu, Jie Li, Jiangan Chen, Qingsheng Liu, Molecular dynamics investigation on structural and transport properties of Na3AlF6–Al2O3 molten salt, Journal of Molecular Liquids, 2016, 221, 26-32.
1. Zhaomeng Liu, Wenjie Peng, Zhenming Xu, Kaimin Shih, JJ Wang, Zhixing Wang, Xiaojun Lv, Jiangan Chen, Xinhai Li, Molybdenum Disulfide-Coated Lithium Vanadium Fluorophosphate Anode: Experiments and First-Principles Calculations, ChemSusChem, 2016, 9, 2122.

 

International Academic Conference

3. Zhenming Xu, Hong Zhu, Anion charge dependent lithium ion diffusion in solids, American Physical Society Meeting. May, 2020, Montreal, Canada.
2. Zhenming Xu, Hong Zhu, Anion charge dependent lithium ion diffusion in solids, The Electrochemical Society Meeting. March, 2020, Denver, USA.
1. Zhenming Xu, Hong Zhu, LiCrS2 and LiMnS2 Cathodes with Extraordinary Mixed Electron-Ion Conductivities and Favorable Interfacial Compatibilities with Sulfide Electrolyte, The second International Conference on Energy Storage Materials. November, 2018, Shenzhen, China.

 

Contact

xuzhenming@nuaa.edu.cn