精细化工

人工智能和计算机辅助催化剂设计

(1) Mingliang Li, Jing Zheng, XiaogeWang, Runze Yu, Yunteng Wang,Yi Qiu, Xiang Cheng, Guozhi Wang, Gang Chen, Kefeng Xie*, Jinyao Tang*, Light-responsive self-strained organic semiconductor for large flexible OFET sensing array, Nature Communications, 2022, 13, 4912.
(2) Kai Xu, Mingqiang Liu, Xiaohong Song, Shengyuan Xu, Kefeng Xie*, Ligand engineering regulates the electronic structure of Ni-N-C sites to promote electrocatalytic acetylene semi-hydrogenation, Journal of Catalysis, 2024, 439, 115784.
(3) Kai Xu, Xiaohong Song, Mingqiang Liu, Shengyuan Xu, Liang Huang, Kefeng Xie*, High throughput MN4-G screening electrocatalyst for highly selective acetylene semi-hydrogenation, Separation and Purification Technology, 2025, 354, 129160.
(4) Kefeng Xie*, Anping Huang, Pingsheng Zhang, Xiong Wang*, Yonghui Zhang, Chunjin Ai*, Orbital-scale understanding of the surface effect of the MgCl2 in the
Ziegler–Natta catalyst for ethylene polymerization: A computational study, Chemical Engineering Science, 2024, 295, 120178.
(5) Kefeng Xie*, Wei Hao, Kai Xu, Shengyuan Xu, Jun-Bing Lin*, Zheng Wei, Junping Zhang*, Boosting the sonophotocatalytic performance of BiOCl by Eu doping: DFT and an experimental study, Ultrasonics Sonochemistry, 2023, 99: 106543.
(6) Kefeng Xie*, Shengyuan Xu, Wei Hao, Jie Wang, Anping Huang, Yonghui Zhang, Surface Effect of the MgCl2 Support in Ziegler–Natta Catalyst for Ethylene Polymerization: A Computational Study，Applied Surface Science, 2022, 589，153002.
(7) Kefeng Xie*, Wenjie Wang, Yi Li, Min Xu*, Zhengang Han, Yonghui Zhang, Wensheng Gao*，Study on structure-performance relationship of RGO enhanced polypropylene composites with improved atomic oxygen resistance, Composites Part B: Engineering, 2022, 239, 109970.
(8) Wensheng Gao, Kefeng Xie, Jin Xie, Xiaomei Wang, Hong Zhang, Shengqi Chen, Hao Wang, Zelong Li*, Can Li*, Alloying of Cu with Ru Enabling the Relay Catalysis for Reduction of Nitrate to Ammonia, Advanced Materials, 2023, 2202952.