Zeyu Deng

Dr. Zeyu Deng (Jerry) is an Assistant Professor in the Department of Materials Science and Engineering at the National University of Singapore (NUS). His research focuses on computational materials science, multiscale modeling, and high-performance computing, particularly for renewable energy applications such as energy storage devices and CO2 capture technologies. He holds a Ph.D. (2019) and M.Phil. (2015) in Materials Science from the University of Cambridge, where his doctoral work centered on halide perovskites for photovoltaics. After postdoctoral research at NUS exploring clean energy materials, he joined NUS as faculty in 2024.

Dr. Deng’s research interests include computational design of battery materials, solid-state electrolytes, and porous materials for CO2 capture. His work integrates machine learning, data science, and first-principles methods to address challenges in clean energy technologies. Key contributions include the development of kMCpy, a Python package for simulating ion transport in solids, and studies on aluminum formate (ALF) for CO2 capture.

• Awards: MRS Graduate Student Award (2019), Lee Kuan Yew Postdoctoral Fellowship (2022)
• Teaching: Courses on materials informatics and big data applications in materials science
• Lab: Located at NUS E4-07-11, his group actively recruits researchers in clean energy materials

Recent work highlights include advancements in NaSICON solid electrolytes, machine learning-driven thermodynamic stability predictions, and scalable CO2 capture materials. His interdisciplinary approach bridges computational modeling with experimental validation, enabling innovations in sustainable energy systems.