Education and Professional Experience

· 2014–2018: B.S. in New Energy Science and Engineering, Xiamen University

· 2018–2023: Ph.D. in Materials Physics and Chemistry, Peking University

· 2023: Assistant Researcher, School of Advanced Materials, Peking University

· 2023–Present: Assistant Professor, College of Energy, Xiamen University

· 2024–Present: Special Associate Researcher/Ph.D. Supervisor, College of Energy, Xiamen University

Research Directions

Our group is dedicated to the AI for Science paradigm and multiscale modeling. We develop interdisciplinary methodologies integrating mathematics, artificial intelligence, electrochemistry, materials science, and first-principles calculations, focusing on electrocatalysis and advanced power battery systems. In close collaboration with experimental teams, we aim to establish a closed loop between theory and experiment. Specific research directions include:

1. Development of novel machine learning feature engineering approaches based on algebraic topology and graph theory for the design of electrocatalysts

2. Development of multiscale molecular dynamics methods (first-principles, classical, machine learning potentials) and their application in elucidating mechanisms at electrochemical interfaces

3. Multimodal catalytic knowledge graphs and large language models

4. Design of anode materials, solid-state electrolytes, lifetime prediction, and SEI simulation for advanced battery systems

We recruit 1–2 master’s students and 1 Ph.D. student annually from backgrounds in mathematics, chemistry, and computer science. Interested candidates are welcome to inquire via email.

Research Grants

Principal investigator of the NSFC Young Scientists Fund (Category C), Fujian Provincial External Cooperation Project, Xiamen Municipal Youth Fund, Xiamen University President’s Fund, and Xiamen University High-Level Talent Start-up Fund. Participant in major research programs of the NSFC.

Selected Publications

Over the past five years (2020–present), Dr. Zheng has published more than 30 papers as first or corresponding author (including co-authorship) in journals such as Nature, Nat. Commun. (2), J. Am. Chem. Soc. (6), CCS Chem., Adv. Mater., ACS Catal. (4), J. Energy Chem. (2), and npj Computational Materials.

For more details, see Google Scholar profile:
https://scholar.google.com/citations?hl=en&user=vU4AIWgAAAAJ&view_op=list_works&sortby=pubdate

#First author *Corresponding author

(1) Wang Yao-Hui#, Zheng Shisheng#, Yang Wei-Min, Zhou Ru-Yu, He Quan-Feng, Radjenovic Petar, Dong Jin-Chao, Li Shunning, Zheng Jiaxin, Yang Zhi-Lin, Attard Gary, Pan Feng, Tian Zhong-Qun, Li Jian-Feng. In situ Raman spectroscopy reveals the structure and dissociation of interfacial water. Nature 2021, 600 (7887), 81-85.

(2) Zheng Shisheng #*, Zhang Xi-Ming#, Liu Heng-Su, Liang Ge-Hao, Zhang Si-Wang, Zhang Wentao, Wang Bingxu, Yang Jingling, Jin Xian’an, Pan Feng , Li, Jian-Feng. Active Phase Discovery in Heterogeneous Catalysis via Topology-Guided Sampling and Machine Learning. Nat Commun 16, 2542 (2025).

(3) Yang Xinzhe, Ding Haowen, Li Shunning, Zheng Shisheng, Li Jian-Feng, Pan Feng Cation-Induced Interfacial Hydrophobic Microenvironment Promotes The C-C Coupling in Electrochemical CO2 Reduction. J. Am. Chem. Soc. 2024, 146, 8, 5532–5542

(4) Zheng Shisheng, Yang Xinzhe, Shi Zhong-Zhang, Ding Haowen, Pan Feng, Li Jian-Feng*. The Loss of Interfacial Water-Adsorbate Hydrogen Bond Connectivity Positions Surface-Active Hydrogen as a Crucial Intermediate to Enhance Nitrate Reduction Reaction J. Am. Chem. Soc. 2024, 146, 39, 26965–26974

(5) Du Zi-Yu#, Li Si-Bo#, Liang Ge-Hao, Xie Yi-Meng, A Yao-Lin, Zhang Yi, Zhang Hua, Tian Jing-Hua, Zheng Shisheng, Zheng Qing-Na, Chen Zhou, Ip Weng Fai, Liu Jinxuan, and Li Jian-Feng*. Promoting Water Activation via Molecular Engineering Enables Efficient Asymmetric C−C Coupling during CO2 Electroreduction. J. Am. Chem. Soc. 2024 146 (47), 32870-32879