主要科研项目及成果 |
主持安徽教育厅高校自然科学研究项目（2022AH050298），主持并完成国家自然科学基金（No. 21403003），参与多项国家自然科学基金项目（No. 21403004，No. 21671002，No. 51774002）. 发表SCI论文二十余篇，近几年主要代表论文: 1. Fang Xu, Xiaohua Wang, Xin Liu, Chenyin Li, Guohong Fan* and Hong Xu. Computational screening of TMN4 based graphene-like BC6N for CO2 electroreduction to C1 hydrocarbon products. Molecular Catalysis 530, 112571, doi:10.1016/j.mcat.2022.112571 (2022). 2. Xin Liu, Chenyin Li, Fang Xu, Dandan Wu, Guohong Fan* and Hong Xu. Transition metal atoms anchored on nitrogen-doped α-arsenene as efficient electrocatalysts for nitrogen electroreduction reaction. International Journal of Hydrogen Energy 47, 29781-29793, doi:10.1016/j.ijhydene.2022.06.305 (2022). 3. Chenyin Li, Xin Liu, Fang Xu, Dandan Wu, Hong Xu and Guohong Fan*. High-throughput screening of dual-atom doped PC6 electrocatalysts for efficient CO2 electrochemical reduction to CH4 by breaking scaling relations. Electrochimica Acta 426, 140764, doi:10.1016/j.electacta.2022.140764 (2022). 4. Chenyin Li, Xin Liu, Dandan Wu, Hong Xu and Guohong Fan*. Theoretical study of transition metal doped α-borophene nanosheet as promising electrocatalyst for electrochemical reduction of N2. Computational and Theoretical Chemistry 1213, 113732, doi:10.1016/j.comptc.2022.113732 (2022). 5. Xin Liu, Chenyin Li, Fang Xu, Guohong Fan* and Hong Xu. Density functional theory study of nitrogen-doped black phosphorene doped with monatomic transition metals as high performance electrocatalysts for N<sub>2</sub> reduction reaction. Nanotechnology 33, 245401, doi:10.1088/1361-6528/ac5929 (2022). 6. Hong Xu, Xianxian Tu, Xiaohua Wang, Xin Liu and Guohong Fan*. Theoretical study of the adsorption and sensing properties of pure and metal doped C24N24 fullerene for its potential application as high-performance gas sensor. Materials Science in Semiconductor Processing 134, 106035, doi:https://doi.org/10.1016/j.mssp.2021.106035 (2021). 7. Guohong Fan, Xiaohua Wang, Xianxian Tu, Hong Xu, Qi Wang and Xiangfeng Chu. Density functional theory study of Cu-doped BNNT as highly sensitive and selective gas sensor for carbon monoxide. Nanotechnology 32, 075502, doi:10.1088/1361-6528/abc57a (2020). 8. Guohong Fan, Qi Wang, Hong Xu, Xiaohua Wang, Xianxian Tu and Xiangfeng Chu. Single Cr atom supported on boron nitride nanotubes for the reaction of N2O reduction by CO: A density functional theory study. Applied Surface Science 544, 148776, doi:https://doi.org/10.1016/j.apsusc.2020.148776 (2021). 9. Xianxian Tu, Hong Xu, Xiaohua Wang, Chenyin Li, Guohong Fan* and Xiangfeng Chu. First-principles study of pristine and Li-doped borophene as a candidate to detect and scavenge SO2 gas. Nanotechnology 32, 325502, doi:10.1088/1361-6528/abfabc (2021). 10. Xianxian Tu, Hong Xu, Chenyin Li, Xin Liu, Guohong Fan* and Wenqi Sun. Adsorption performance of boron nitride nanomaterials as effective drug delivery carriers for anticancer drugs based on density functional theory. Computational and Theoretical Chemistry 1203, 113360, doi:https://doi.org/10.1016/j.comptc.2021.113360 (2021). 11. Xiaohua Wang, Guohong Fan*, Xianxian Tu, Xin Liu, Chenyin Li and Hong Xu. Sc doped arsenene as adsorbent for the detection and removal of SF6 decomposition gases: A DFT study. Applied Surface Science 552, 149449, doi:https://doi.org/10.1016/j.apsusc.2021.149449 (2021). 12. Guohong Fan*, Qi Wang, Xin Liu, Chenyin Li and Hong Xu. Computational screening of bifunctional single atom electrocatalyst based on boron nitride nanoribbon for water splitting. Applied Catalysis A: General 622, 118235, doi:https://doi.org/10.1016/j.apcata.2021.118235 (2021). 13. Hong Xu, Xianxian Tu, Guohong Fan*, Qi Wang, Xiaohua Wang and Xiangfeng Chu. Adsorption properties study of boron nitride fullerene for the application as smart drug delivery agent of anti-cancer drug hydroxyurea by density functional theory. Journal of Molecular Liquids 318, 114315, doi:https://doi.org/10.1016/j.molliq.2020.114315 (2020). 14. Qi Wang, Guohong Fan*, Hong Xu, Xianxian Tu, Xiaohua Wang and Xiangfeng Chu. C-doped boron nitride nanotubes for the catalysis of acetylene hydrochlorination: A density functional theory study. Molecular Catalysis 488, 110853, doi:https://doi.org/10.1016/j.mcat.2020.110853 (2020). |
