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个人资料 部门：材料科学与工程学院 部门：材料科学与工程学院 职务： 研究方向： 材料结构与性质的第一性原理计算 {"data":[{"fieldValue":"材料结构与性质的第一性原理计算"}]} 联系电话：0572-8813444 电子邮箱：lsh@zjut.edu.cn 办公地址： 材料楼A227,个人资料 部门：材料科学与工程学院 部门：材料科学与工程学院 职务： 研究方向： 材料结构与性质的第一性原理计算 {"data":[{"fieldValue":"材料结构与性质的第一性原理计算"}]} 联系电话：0572-8813444 电子邮箱：lsh@zjut.edu.cn 办公地址： 材料楼A227,个人简介 主要研究方向为基于密度泛函理论的材料结构与物性的第一性原理计算。近年来，围绕着材料的原子结构这一材料科学研究中的核心问题，基于群体智能全局优化算法，发展了表面的结构预测方法及其软件，并且应用到了金刚石表面、能源材料等若干重要体系。 教学与课程 承担本科生课程：《专业英语与文献检索》《固体物理导论》；研究生课程：《金属材料结构与性能》 育人成果 研究生获奖/荣誉2021：路恩皓  研究生优秀奖学金一等奖 科研成果 26. Shaohua Lu*, Kai Zhu, Xiaojun Hu*, Ab Initio Exploration of Energetically and Kinetically Favorable ORR Activity on a 1T-ZrO2 Monolayer for a Nonaqueous Lithium–Oxygen Battery, ACS Appl. Mater. Interfaces.(2022)25. Shaohua Lu*, Kai Zhu, Dong Fan, Xiaojun Hu*, Novel PdC monolayer with fully dispersed Pd atoms and rigid carbon backbone: an intrinsic versatile electrocatalyst for overall watersplitting and the corresponding reverse reaction, Phys. Chem. Chem. Phys. (2022)24. Pengyue Gao, Bo Gao, Shaohua Lu, Hanyu Liu, Jian Lv*, Yanchao Wang and Yanming Ma, Structure search of two-dimensional systems using CALYPSO methodology, Frontiers of Physics 17, 23203 (2022)23. Shaohua Lu*, Yiyuan Cai and Xiaojun Hu*, Tunable electronic and optical properties in buckling a non-lamellar B3S monolayer, Phys. Chem. Chem. Phys. 23, 18669 (2021)22. Shaohua Lu*, Weidong Hu and Xiaojun Hu*, CuS2 sheets: a hidden anode material with a high capacity for sodium-ion batteries, J. Mater. Chem. C. 9, 1387 (2021)21. Shaohua Lu, Dong Fan, Chengke Chen, Yingshuang Mei, Yanming Ma, and Xiaojun Hu*, Ground-state structure of oxidized diamond (100) surface: an electronically nearly surface-free reconstruction, Carbon 159, 9 (2020)20. Meiyan Jiang, Zhiqiang Zhang, Chengke Chen, Weichao Ma, Sijia Han, Xiao Li, Shaohua Lu, Xiaojun Hu*, High efficient oxygen reduced reaction electrodes by constructing vertical graphene sheets on separated papillary granules formed nanocrystalline diamond films, Carbon 168, 536 (2020)19. Dong Fan, Shaohua Lu, Chengke Chen, Meiyan Jiang, Xiao Li, and Xiaojun Hu*, Versatile two-dimensional boron monosulfide polymorphs with tunable bandgaps and superconducting properties, Appl. Phys. Lett. 117, 013103 (2020)18. Dong Fan, Chengke Chen, Shaohua Lu, Xiao Li, Meiyan Jiang and Xiaojun Hu*, Highly Stable Two-Dimensional Iron Monocarbide with Planar Hypercoordinate Moiety and Superior Li-Ion Storage Performance, ACS Appl. Mater. Interfaces 12, 30297 (2020)17. Bo Gao, Pengyue Gao, Shaohua Lu, Jian Lv, Yanchao Wang, and Yanming Ma*, Interface structure prediction via CALYPSO method, Sci. Bull. 64, 301 (2019)16. Shaohua Lu, Chuncheng Yang, Dong Fan and Xiaojun Hu*, Perfect planar tetra-coordinated MC6 monolayer: superior anode material for Li-ion battery, Phys. Chem. Chem. Phys. 21, 15187 (2019)15. Dong Fan, Shaohua Lu, Chengke Chen, Meiyan Jiang, Xiao Li and Xiaojun Hu*, A novel hydrogenated boron–carbon monolayer with high stability and promising carrier mobility, Phys. Chem. Chem. Phys. 21, 2572 (2019)14. Dong Fan, Andrey A. Golov, Artem A. Kabanov, Chengke Chen, Shaohua Lu, Xiao Li, Meiyan Jiang and Xiaojun Hu*, A New sp2−sp3‑Hybridized Metallic Carbon Network for Lithium-Ion Battery Anode with Enhanced Safety and Lithium-Ion Diffusion Rate, J. Phys. Chem. C. 123, 15412 (2019)13. Dong Fan, Shaohua Lu*, Yundong Guo and Xiaojun Hu*, Two-Dimensional Tetragonal Titanium Carbide: a High-Capacity and High-Rate Battery Material, J. Phys. Chem. C. 122, 15118 (2018)12. Dong Fan, Shaohua Lu*, Yundong Guo and Xiaojun Hu*, Two-dimensional stoichiometric boron carbides with unexpected chemical bonding and promising electronic properties, J. Mater. Chem. C. 6, 1651 (2018)11. Dong Fan, Shaohua Lu*, Andrey A. Golov, Artem A. Kabanov, and Xiaojun Hu*, D-carbon: Ab initio study of a novel carbon allotrope, J. Chem. Phys. 149, 114702 (2018)10. ChengKe Chen, YingShuang Mei, JinMing Cui, Xiao Li, MeiYan Jiang, ShaoHua Lu, XiaoJun Hu*, Man-made synthesis of ultrafine photoluminescent nanodiamonds containing less than three silicon-vacancy colour centres, Carbon 139, 982 (2018)9. Dexin Yang, Wei Wang*, Tao Yang, Giulio I. Lampronti, Huijian Ye, Liankui Wu, Qiyao Yu, and Shaohua Lu*, Role of spontaneous strains on the biphasic nature of partial B-site disorder double perovskite La2NiMnO6, APL Mater. 6, 066102 (2018)8. W. B. Zhang, J. Liu, Shaohua Lu, H. Zhang, H. Wang, X. D. Wang, Q. P. Cao, D. X. Zhang and J. Z. Jiang*, Size effect on atomic structure in low-dimensional Cu-Zr amorphous systems, Scientific Reports 7, 7291 (2017) 7. Dong Fan, Shaohua Lu*, Yundong Guo and Xiaojun Hu*, Novel bonding patterns and optoelectronic properties of the two-dimensional SixCy monolayers, J. Mater. Chem. C. 5, 3561 (2017)6. Jiang Meiyan, Yu Hao, Li Xiao, Lu Shaohua, Hu Xiaojun*, Thermal oxidation induced high electrochemical activity of boron-doped nanocrystalline diamond electrodes, Electrochimica Acta 258, 61 (2017)5. Yingshuang Mei, Dong Fan, Shaohua Lu, Yaogen Shen, and Xiaojun Hu*, SiV center photoluminescence induced by C=O termination in nanocrystalline diamond and graphite loops hybridized films, J. Appl. Phys. 120, 225107 (2016)4. Xiaojun Hu*, Chengke Chen, Shaohua Lu, High mobility n-type conductive ultrananocrystalline diamond and graphene nanoribbon hybridized carbon films, Carbon 98, 671(2016)3. Yanchao Wang, Jian Lv, Li Zhu, Shaohua Lu, Ketao Yin, Quan Li, Hui Wang, Lijun Zhang and Yanming Ma*, Materials discovery via CALYPSO methodology, J. Phys.: Condens. Matter 27, 203203 (2015)2. Haiping Wu, Yan Qian*, Shaohua Lu, Erjun Kan, Ruifeng Lu, Kaiming Deng, Hui Wanga and Yanming Ma*, Two-dimensional silicon monolayers generated on c-BN (111) substrate Phys. Chem. Chem. Phys. 17, 15694 (2015)1. Shaohua Lu, Yanchao Wang, Hanyu Liu, Mao-sheng Miao* and Yanming Ma*, Self-assembled ultrathin nanotubes on diamond (100) surface, Nature Commun. 5, 3666 (2014)  科研项目 社会服务