主要从事新型低维纳米材料的设计及在析氢催化反应的应用和催化机理研究。低维材料展现了许多独特新颖的性质，通过理论模拟在电子尺度上研究原子之间的相互作用，对于体系的电子结构、物理化学性质、反应活性以及反应机理，探索结构与物性之间的关系，揭示内部机理，总结一般性规律，为相关的实验工作提供全新思路和可靠的理论信息
2006/09 — 2010/07，西本大学，化学与材料科学学院，学士。
2011/09 — 2018/06，吉林大学，理论化学研究所，博士。
2019/03 —至今， 辽宁大学，化学院，讲师。
科研项目：
1.新型非贵金属磷基析氢催化剂设计及催化机理的理论研究（面上项目）2017.01-2020.12（参加）
代表性论文：
1.Li Hui, Chen Wei, Sun Yuanhui, Huang Xuri, Yu Guangtao, Adsorbing aPVDF polymer via noncovalent interactions to effectively tune the electronic and magnetic properties of zigzag SiC nanoribbons.Phys. Chem. Chem. Phys.2015, 17, 24038-24047.
2.Li Hui, Chen Wei, Shen Xiaopeng, Liu Jingwei, Huang Xuri, Yu Guangtao, Adsorbing the 3d-transition metal atoms to effectively modulate the electronic and magnetic behaviors of zigzag SiC nanoribbons.Phys. Chem. Chem. Phys.2017, 19, 3694-3705.
3.Li Hui, Yu Guangtao, Zhang Zengsong, Ma Yanfeng, Huang Xuri, Chen Wei,Adsorbing the Magnetic Superhalogen MnCl3 to Realize the Intriguing Half-metallicity and Spin-Gapless-Semiconductor in Zigzag or Armchair SiC Nanoribbon.RSC Advances, 2018, 8, 13167-13177.
4.Zhang Zengsong, Yu Guangtao,Li Hui,Liu Jingwei, Huang Xuri, Chen Wei,Theoretical insights into the effective hydrogen evolution on Cu₃P and its evident improvement by surface-doping Ni atoms.Phys. Chem. Chem. Phys.2018, 20, 10407-10417.
5.Zhang Yu, Zhang Zhi-Xiang, Wang Yu,Li Hui, Bai Fu-Quan, Zhang Hong-Xing, The effect from embedded o-carborane ligand to the photophysical property of a cyclometalated Pt(II) complex: a theoretical investigation.Inorganic Chemistry Frontiers.2018,5, 1016-1025.
6.Chen Yanli, Yu Guangtao, Chen Wei, Liu Yipu, Li Guodong, Zhu Pinwen, Tao Qiang, Li Qiuju, Liu Jingwei, Shen Xiaopeng,Li Hui, et al. Highly Active, Nonprecious Electrocatalyst Comprising Borophene Subunites for the Hydrogen Evolution Reation.J. Am. Chem. Soc.2017, 139, 12370-12373.
7.Shen Xiaopeng, Yu Guangtao, Zhang Zengsong, Liu Jingwei,Li Hui,Huang Xuri, Chen Wei, Covalent surface modification with electron-donating/accepting π–conjugated chains to effecively tune the electronic and magnetic properties of zigzag SiC nanoribbons.J. Mater. Chem. C.2017, 5,2022-2032.
8.Liu Jingwei, Yu Guangtao, Shen Xiaopeng, Zhang Hui,Li Hui, Huang Xuri, Chen Wei, The structures, stabilities, electronic and magnetic properties of fully and partially hydrogenated germanene nanoribbons: A first-principles investigation.Physica E. 2017, 87, 27-36.
9.Chen Hui, Yu Guangtao, Li Guodong, Xie Tengfeng, Sun Yuanhui, Liu Jingwei,Li Hui; et al. Unique Electronic Structure in a Porous Ga-In Bimetallic Oxide Nano-Photocatalyst with Atomically Thin Pore Walls.Angew. Chem. Int. Ed.2016, 55, 1-6.
10.Feng Liang-Liang, Yu Guangtao, Wu Yuanyuan, LiGuo-Dong,Li Hui,Sun Yuanhui; et al. High-index Faceted Ni₃S₂Nanosheet Arrays as Highly Active and Ultrastable Electocatalysts for Water Splitting.J. Am. Chem. Soc.2015，137, 14023-14026.
11.Liu Dan, Yu Guangtao, Sun Yuanhui, Huang Xuri, Guan Jia, Zhang Hui,Li Hui, Chen Wei, Molecular charge transfer by adsorbing TCNQ/TTF molecules via π–π interaction: a simple and effective strategy to modulate the electronic and magnetic behaviors of zigzag SiC nanoribbons.Phys. Chem. Chem. Phys.2015,17, 941-950.
12.Zhou Zhong-jun,Li Hui, Huang Xuri, Wu Zhijian, Ma Fang, Li Zhiru, The structure and large nonlinear optical properties of a novel octupolar electride Li@3⁶Adz.Comput. Theor. Chem.2013, 1023, 99-103.
13.Shi Zhi-Ming, Chen Wei, Wan Su-Qin,Li Hui, Huang Xu-Ri, The Investigation on the Nonlinear Optical Properties of the Foreign-Atom Doping Boron Nitride Nanotube with Vacancy Defects,Chem. J. Chinese Universities. 2013, 34, 441-446.