副教授 材料科学与工程系
李磊,南方科技大学材料科学与工程系副教授、博士生导师,国家高层次青年人才。本科毕业于中国科学技术大学材料科学与工程系,博士毕业于美国内布拉斯加大学林肯分校化学系,2016-2020年在美国德克萨斯大学奥斯汀分校从事博士后研究工作,于2020年加入南方科技大学,主要专注于催化反应机理研究、纳米材料动力学行为及计算方法开发方面的工作,开发了机器学习代码PyAMFF。相关研究成果发表于Nat. Commun., PNAS, JACS, Nano Lett.,Small., ACS Catalysis, Adv. Sci等国际权威期刊,获批国家自然科学基金面上项目1项、重大研究计划培育项目1项、科技部重点研发计划催化专项课题1 项。
个人简介
研究领域
1.计算模拟方法开发:开发机器学习方法、长时动力学方法逐步实现以秒乃至小时为单位的跨尺度动力学模拟;
2.催化机理研究及催化剂设计:运用动力学、过渡态搜索、蒙特卡罗等理论方法,揭示与能源、环境相关的催化剂的催化机理,并实现催化剂的优化设计;
3.“机器学习-数据库”模型开发:建立材料结构与物化性质相对应的数据库,结合机器学习算法,实现特定材料的大通量筛选。
学术成果 查看更多
代表性论文:
- Zichen Song, Jian Han, Graeme Henkelman, and Lei Li*; Charge-Optimized Electrostatic Interaction Atom-Centered Neural Network Algorithm,Journal of Chemical Theory and Computation, 2024, 20, 2088−2097
- Renzhe Li; Chuan Zhou; Akksay Singh; Yong Pei; Graeme Henkelman*; Lei Li *; Local-environment-guided selection of atomic structures for the development of machine-learning potentials, The Journal of Chemical Physics, 2024, 160(7): 074109
- Chuan Zhou; Yafeng Zhang; Bai Li; Bing Yang*; Lei Li* ; Resolving the Active Role of Isolated Transition Metal Species in Ni-Based Catalysts for Dry Reforming of Methane, ACS Catalysis, 2024, 14: 4164-4174
- Jiming Lu, Shuangzhe Zhang, Chuan Zhou, Xinyang Wang, Binda Lu, Yi Liu,Yingzhi Li, Timothy N. Hunter, Zhouguang Lu, Lei Li*, David Harbottle*,Zhenghe Xu*; Functionalization of expanded MXene to recover palladium ions by capacitive deionization,Separation and Purification Technology, 332 (2024) 125631
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Danyang Li, Enna Ha,* Zhenli Zhou, Jingge Zhang, Yaoyao Zhu, Fujin Ai, Li Yan,Shuqing He, Lei Li, and Junqing Hu*; “Spark” PtMnIr Nanozymes for Electrodynamic-Boosted Multienzymatic Tumor Immunotherapy,Adv. Mater., 2023, 2308747.
- Bo Lin; Jian Jiang; Xiao Cheng Zeng; * Lei Li * Temperature-Pressure Phase Diagram of Confined Monolayer Water/Ice at the First-Principles Accuracy with a Machine-Learning Force Field, Nat. Commun., ( 2023) 14:4110.
- Lei Li*; Ryan A. Ciufo; Jiyoung Lee; Chuan Zhou; Bo Lin; Jaeyoung Cho; Naman Katyal;Graeme Henkelman* ; Atom-centered machine-learning force field package, Computer Physics Communications, 2023, 292: 108883.
- Jiangping Liu; Bai Li; Huifan Deng; Yan Yang; Wei Song; Xinming Wang; Yongming Luo; Joseph S. Francisco;* Lei Li;* and Sasho Gligorovski* Resolving the formation mechanism of HONO via Ammonia-Promoted Photosensitized Conversion of Monomeric NO2 on Urban Glass Surfaces, J. Am. Chem. Soc., 2023, 145, 11488−11493.
- Jingyan Zhang; Lei Li; and Hui Li* Adsorption-Controlled Wettability and Self-Cleaning of TiO2, Langmuir, 2023, 39, 6188−6200.
- Qing Zhang, Chuan Zhou, Menghao Li, Yuanmin Zhu, Xianbin Wei, Shaocheng Shen,Zongwei Ji, Guangfu Luo, Yifeng Cheng, Xuming Yang, Zhijie Wang, Lingfeng Zou,Lin Zeng, Junhao Lin, Lei Li,* Joseph S. Francisco,* and Meng Gu* Revealing Structural Insights of Solid Electrolyte Interphase in High-Concentrated Non-Flammable Electrolyte for Li Metal Batteries by Cryo-TEM,Small, 2023, 19, 2300849.
- Weizheng Cai; Chuan Zhou; Xinmeng Hu; Tiwen Jiao; Yijia Liu; Lei Li;* Jiang Li; Masaaki Kitano,Hideo Hosono, and Jiazhen Wu* Quasi-Two-Dimensional Intermetallic Electride CeRuSi for Efficient Alkaline Hydrogen Evolution,ACS Catalysis,2023, 13, 4752-4759.
- Yiwen Zhang; Chuan Zhou; Ying Zhu; Guangrui (Maggie) Xia; Lei Li*; and Rui-Tao Wen* Thermally induced surface faceting on heteroepitaxial layers, Journal of Applied Physics, 2023, 133, 075703.
- Bei Liu; Jingyan Zhang; Qi Han; Yufei Shu; Li Wang; Hui Li; Lei Li * and Zhongying Wang Redispersion mechanisms of 2D nanosheets: combined role of intersheet contact and surface chemistry, Nanoscale, 2023, 15, 3159.
- Ning-Yu Huang; Zhen-Yu Chen; Fei-Long Hu; Chun-Yan Shang; Wenjuan Wang; Jia-Run Huang; Chuan Zhou; Lei Li;and Qiang Xu Large-scale synthesis of low-cost 2D metal–organic frameworks for highly selective photocatalytic CO2 reduction Nano Research, 2023,16(5):7756-7760.
- 林博;张双哲;李白;周川;李磊(通信) 机器学习辅助的纳米催化反应动力学研究进展, 硅酸盐学报, 2023, 51(2): 510–519.
- Huang, L.; Chen, J.; Xu, Y.; Huang, Y.; Shen, S.; Wang, Z.; Li, L.*; Zhong, W.* Ni-Fe Synergic Effect in Fe-NiOHx Boosting Oyxgen Evolution under Large Current Density Enabled by the “in situ self-corrosion” Strategy, J. Mater. Chem. A, 2022, DOI: 10.1039/d2ta05391h.
- Zhou, C.; Li, B.; Zhang, J.; Henkelman, G.; Francisco, J. S.*; Li, L.* Resolving the Amine-promoted Hydrolysis Mechanism of N2O5 under Tropospheric Conditions, 2022, Proc. Natl. Acad. Sci. U. S. A., 2022, 119, e2205668119.
- Li, B.; Kumar, M.; Zhou, C.; Li, L.*; Francisco, J. S.* Mechanistic Insights into Criegee Intermediate–Hydroperoxyl Radical Chemistry. J. Am. Chem. Soc., 2022, 144, 14740-14747
- Zhang, P.; Han, B.; Yang, X.; Zou, Y.; Lu, X.; Liu, X.; Zhu, Y.; Wu, D.; Shen, S.; Li, L.; Zhao, Y.; Francisco, J. S.; Gu, M.; Revealing the Intrinsic Atomic Structure and Chemistry of Amorphous LiO2 Containing Products in Li-O2 Batteries Using Cryogenic Electron Microscopy. J. Am. Chem. Soc., 2022, DOI: 10.1021/jacs.lc10146.
- Wang, Q.; Zhang Z.; Cai, C.; Wang, M.; Zhao, Z. L.; Li, M.; Huang, X.; Han, S.; Zhou, H.; Feng, Z.; Li, L.; Li, J.; Xu, H.; Francisco, J. S.*; Gu, M.* Single Iridium Atom Doped Ni2P Catalyst for Optimal Oxygen Evolution. J. Am. Chem. Soc., 2021, 143(34), 13605-13615.
- Zhu, Y.; Wang, S.; Li, B.; Yang, X.; Wu, D.; Feng, S.; Li, L.*; Rogach, A., L.; Gu, M.* Twist-to-Untwist Evolution and Cation Polarization Behavior of Hybrid Halide Perovskite Nanoplatelets Revealed by Cryogenic Transmission Electron Microscopy. J. Phys. Chem. Lett., 2021, 12 (51), 12187-12195.
- Jiang, J.; Marin, C. M.; Both, A. K.; Cheung, C. L.; Li, L.*; Zeng, X. C.* Formation of dimethyl carbonate via direct esterification of CO2 with methanol on reduced or stoichiometric CeO2(111) and (110) surfaces. Phys. Chem. Chem. Phys., 2021, 23(30), 16150-16156
- Li, L.; Li, H.; Seymour, I.; Koziol, L.; Henkelman, G. Pair-distribution-function Guided Optimization of Fingerprints for Atom-centered Neural Network Potentials. J. Chem. Phys., 2020, 152(22): 224102.
- Yang, J.; Li, L.; Wang, S.; Li, H.; Francisco, J.; Zeng, X. C.; Gao, Y. Unraveling a New Chemical Mechanism of Missing Sulfate Formation in Aerosol Haze: Gaseous NO2 with Aqueous HSO3–/SO32-. J. Am. Chem. Soc., 2019, 141, 19312-19320
- Li, L.; Li, X.; Duan, Z.; Koziol, L.; Henkelman, G. Adaptive Kinetic Monte Carlo Simulations of Surface Segregation in PdAu Nanoparticles. Nanoscale, 2019, 21, 10524-10535.
- Li, L.; Duan, H. Li, C. Zhu, G. Henkelman, J. S. Francisco, and X.-C. Zeng, Formation of HONO from the NH3-promoted hydrolysis of NO2 dimers in the atmosphere. Proc. Natl. Acad. Sci. U. S. A., 2018, 115, 7736-7241.
- Li, L.; Kumar, M.; Zhu, C.; Zhong, J.; Francisco, J. S.; Zeng, X. C. Near-Barrierless Ammonium Bisulfate Formation via a Loop-Structure Promoted Proton Transfer Mechanism on the Surface of Water. J. Am. Chem. Soc., 2016, 138, 1816. (Highlighted in C&EN)
- Li, L.; Zeng, X. C. Direct Simulation Evidence of Generation of Oxygen Vacancies at the Golden Cage Au16 and TiO2 (110) Interface for CO Oxidation. J. Am. Chem. Soc., 2014, 136, 15857-15860.
- Li, L.; Gao, Y.; Li, H.; Zhao, Y.; Pei, Y.; Chen, Z.; Zeng, X. C. CO Oxidation on TiO2 (110) Supported Subnanometer Gold Clusters: Size and Shape Effects. J. Am. Chem. Soc., 2013, 135, 19336.
- He, R.#; Li, L.#; Zhong, J.; Zhu, C.; Francisco, J. S.; Zeng, X. C. Resolving the HONO formation mechanism in the ionosphere via ab initio molecular dynamic simulations. Proc. Natl. Acad. Sci. U. S. A., 2016, 113, 4629.
- Li, H.#; Li, L.#; Pedersen, A.#; Gao, Y.; Khetrapal, N.; Jonsson, H.; Zeng, X. C. Magic-Number Gold Nanoclusters with Diameters from 1 to 3.5 nm: Relative Stability and Catalytic Activity for CO oxidation. Nano Lett., 2015, 15, 682-688.
- Li, L.#; Li, P.#; Lu, L.; Dai J.; Zeng, X. C. Simulation Evidence of Hexagonal-tetragonal ZnSe Structure Transition: a Monolayer Material with Wide-range Tunable Direct Bandgap. Adv. Sci., 2015, 2, 1500290. (Cover Article)
- Li, L.; Li, H.; Zeng, X. C. Structural Transition of Au18 from Pyramidal to Hollow-cage during Soft-landing onto the TiO2 (110) Surface: Molecular Dynamic Simulation. Chem. Comm., 2015, 51, 9535-9538.
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招聘岗位:博士后
职位要求:
具有或即将获得化学、物理、材料或计算机等相关专业博士学位。
具有物理化学、计算化学、计算物理或机器学习相关背景。
在相关领域发表不少于2篇SCI论文,或在相关领域顶级期刊以第一作者或通讯作者发表过学述论文
掌握Python、C/C++、Fortran等其中一种或多种编程语言者优先;
熟悉机器学习相关框架(Pytorch或Tensorflow)者优先;
对理论计算研究工作充满热情,有较强的独立科研能力、强烈的进取心,做事认真负责具有良好的团队合作精神。
岗位待遇:
博士后年薪33万+,含广东省补助15万(税前)及深圳市生活补助6万(税后)。享受餐补及五险一金,其他福利参照学校教职工标准发放。特别优秀者可申请校长卓越博士后,年薪50万以上;
课题组将协助符合条件的博士后申请“广东省海外人才支持项目”,申请成功可获60万元生活补贴;
在站博后可依托学校申请深圳公租房,未依托学校使用该公租房的可享受两年税前2800元/月的住房补贴;
课题组提供优良的工作环境和境内外合作机会,并鼓励积极参与各类科研会议,提供2.5万元学术交流经费;
课题组将协助博士后作为负责人申请国家自然科学基金及广东省、深圳市科研项目。
根据《深圳市新引进博士人才生活补贴工作实施办法》规定,新引进博士人才生活补贴(10万元)与省市博士后在站生活补贴不同时享受。
注:优秀者可聘为研究助理教授
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