精细化工

（1）电解水制氢和氢燃料电池催化反应的模拟计算
（2）半导体材料缺陷、形成能以及电、光学性质计算

(1) Caichi Liu, Tao Gong, J Zhang, Xinrong Zhen, J. Mao, Hui Liu*, Ying Li*, Qiuyan Hao, Engineering Ni2P-NiSe2 heterostructure interface for highly efficient alkaline hydrogen evolution, Applied Catalysis B: Environmental 2020, 262, 118245
(2) Caichi Liu; Yu Han; Libing Yao; Limin Liang; Jiayin He; Qiuyan Hao; Jun Zhang; Ying Li*, Hui Liu*, Engineering Bimetallic NiFe-Based Hydroxides/Selenides Heterostructure Nanosheet Arrays for Highly-Efficient Oxygen Evolution Reaction, Small, 2020, 2021(2007334).
(3) Da Cao; Hui Liu; Qiushuo Sun; Xiaoyang Wang; Jixuan Wang; Chao Liu; Caichi Liu; QiuyanHao; Ying Li*,Tailoring the electronic structure by transition-metal single atom on Ti3C2O2 for improving hydrogen evolution activity, Applied Surface Science, 2021.563(1): 150210- 150210 .
(4) Zhang J Y, Cao D, Liu H, Wang F Q, Liang L M, Liu C C, Hao Q Y, Li Y*, B coordination effect of Ni-Nx doped graphene catalysts on the ORR performance based on DFT calculations [J], ChemphysChem, 2021, 23, 692-701.
(5) Fangqing Wang，Ying Li，Rui Zhang，Hui Liu，Yangyang Zhang，Xuerong Zheng，Jun Zhang，Cong Chen，Shijian Zheng,Huolin L，Activating Single-Atom Ni Site via First-Shell Si Modulation Boosts Oxygen Reduction Reaction, Small, 2022, 2022(2206071).

（1）河北省自然科学基金面上项目( B2021202019), 二维 MXenes 材料负载单原子氧还原催 化剂稳定性和催化活性机理研究, 2021.01-2023.12, 主持
（2）国家自然科学基金青年基金（11204064），几何阻挫磁系统的磁序态和"磁单极"研究，,2013-2015，主持
（3）国家自然科学基金专项基金，人工几何阻挫磁晶格的“自旋冰”态研究, 2010.1-2010.12，主持