Lixin Xiong, Hewen Wang*, Shicheng Yu, Wan Xiong, Chuying Ouyang*, First-principles calculation identification of ultrahigh hydrogen storage capacity in g-Mg3N2, J. Alloy. Compound., 867, 158744 (2021). DOI: 10.1016/j.jallcom.2021.158744
Lixin Xiong, Dixing Ni, Wan Xiong, Hewen Wang, Chuying Ouyang*, The thermodynamics and electronic structure analysis of P-doped spinel Co3O4, Phys. Chem.Chem. Phys, 23, 3588-3594 (2021). DOI: 10.1039/d0cp05284a
W. Hu, W. W. Luo*, H. W. Wang, C. Y. Ouyang*, Adsorption of propylene carbonate (PC) on the LiMn2O4 (100) surface investigated by DFT+U calculations, Chin. Phys. B, 30, 038202 (2021), DOI: 10.1088/1674-1056/abd77e
Junping Hu, Zhangyin Wang, Genrui Zhang, Yu Liu, Ning Liu, Wei Li, Jianwen Li, Chuying Ouyang*, Shengyuan A. Yang, Two-dimensional MnN utilized as high-capacity anodefor Li-ion batteries, Chin. Phys. B, 30, 046302 (2021), DOI: 10.1088/1674-1056/abdda8
G. Z. Zha, W. Hu, S. Agarwal, C. Y. Ouyang, N. G. Hu, H. Q. Hou*, High performance layered LiNi0.8Co0.07Fe0.03Mn0.1O2 cathode material for Li-ion battery, Chemical Engineering Journal, 409, 128343 (2021). DOI: 10.1016/j.cej.2020.128343
X. L. Lei, C. Y. Ouyang, K. Huang*, A first-principles investigation of Janus MoSSe as a catalyst for photocatalytic water-splitting, Appl. Surf. Sci., 537, 147919 (2021). DOI: 10.1016/j.apsusc.2020.147919
Zhiqiang Wang, Da Wang#, Zheyi Zou, Dixing Ni, Zhenzhu Li, Xuecheng Shao, Wanjian Yin, Yanchao Wang, Wenwei Luo, Musheng Wu, Maxim Avdeev, Bo Xu, Siqi Shi*, Chuying Ouyang*, Liquan Chen, Efficient potential-tuning strategy through p-type doping for designing ultrahigh energy density cathodes, National Science Review, 7, 1768-1775 (2020). DOI: 10.1093/nsr/nwaa174
W. Hu, H. W. Wang*, W. W. Luo, B. Xu, C. Y. Ouyang*, Formation and thermodynamic stability of oxygen vacancies in typical cathode materials for Li-ion batteries: Density functional theory study, Solid State Ionics, 347, 115257 (2020).DOI: doi.org/10.1016/j.ssi.2020.115257
W. Hu, H. W. Wang*, M. Luo, D. Y. Jiang, C. Y. Ouyang*, Hydrogen solution in tungsten (W) under different temperatures and strains: a first principles calculation study, Phys. Chem. Chem. Phys., 22, 19623-19639 (2020). DOI: 10.1039/D0CP02878A
D. X. Ni, S. D. Liu, M. S. Wu*, X. L. Lei, B. Xu, S. C. Jun, C. Y. Ouyang*, Strong Jahn-Teller effect at NiO4 tetrahedron in NiCo2O4 spinel, Phys. Lett. A 384, 126114 (2020). DOI: 10.1016/j.physleta.2019.126114