主要开展表界面物理化学和同步辐射应用等方面的研究工作，同时发展同步辐射软X射线谱学原位表征方法。（1）通过精准设计前驱体分子、精确调控反应路径高选择性地在表面上合成低维、有序有机纳米结构，利用STM等手段精准标准；（2）精准设计模型催化剂，在原子分子水平上了解催化剂的构效关系；（3）建立同步辐射软-中能X射线谱学原位精准表征技术和方法。
共在 Nature Comm., J. Am. Chem. Soc.和Angew. Chem. Int. Ed.等国内外核心刊物上发表论文400余篇，论文被他引24000余次，H-index为82，2019-2022年连续四年成为科瑞唯安“高被引科学家”。
[1] Leijie Zhang, Runhua Chen, Yi Tu, Xiaoyu Gong, Xu Cao, Qian Xu, Yu Li, Bangjiao Ye, Yifan Ye*, and Junfa Zhu*, Revealing the Crystal Facet Effect of Ceria in Pd/CeO2 Catalysts toward the Selective Oxidation of Benzyl Alcohol, ACS Catal. 2023, 13, 2202–2213.
[2] Zhiwen Zeng, Dezhou Guo, Tao Wang*, Qifan Chen, Adam Matěj, Jianmin Huang, Dong Han, Qian Xu, Aidi Zhao, Pavel Jelínek, Dimas G.de Oteyza, Jean-Sabin McEwen*, Junfa Zhu*, Chemisorption-Induced Formation of Biphenylene Dimer on Ag(111), J. Am. Chem. Soc. 2022, 144, 2, 723-732.
[3] Tao Wang, Haifeng Lv, Jianmin Huang, Huan Shan, Lin Feng, Yahui Mao, Jinyi Wang, Wenzhao Zhang, Dong Han, Qian Xu, Pingwu Du, Aidi Zhao*, Xiaojun Wu*, Steven L. Tait and Junfa Zhu*, Reaction selectivity of homochiral versus heterochiral intermolecular reactions of prochiral terminal alkynes on surfaces. Nature Comm., 2019, 10, 4122.
[4] Tao Wang, Jianmin Huang, Haifeng Lv, Qitang Fan, Lin Feng, Zhijie Tao, Huanxin Ju, Xiaojun Wu, Steven L. Tait, and Junfa Zhu*, Kinetic Strategies for the Formation of Graphyne Nanowires via Sonogashira Coupling on Ag(111)., J. Am. Chem. Soc., 2018, 140(41): 13421-13428.
[5] Tao Wang, Haifeng Lv, Qitang Fan, Lin Feng, Xiaojun Wu* and Junfa Zhu*, Highly Selective Synthesis of cis-Enediynes on a Ag(111) Surface. Angew. Chem. Int. Ed. 2017, 56, 4762-4766.