Zeyu DENG

Dr. Zeyu Deng (aka Jerry) is interested in computational materials science, multiscale modeling, and high-performance computing. His current research centers on applying the state-of-the-art computational modeling techniques to understand the design principles of materials for renewable energy applications such as materials for high-performance energy storage devices and CO₂ capture. Dr. Deng received both an M.Phil. (2015) and a Ph.D. (2019) in Materials Science and Metallurgy at the University of Cambridge, focusing on computational design of novel halide perovskites for photovoltaic applications. In 2019, Dr. Deng moved to Singapore and conducted his postdoctoral research at the NUS, exploring computational simulation of materials for clean energy applications such as rechargeable batteries and porous materials for CO₂ capture. From 2024, he started his Assistant Professorship in the MSE department. Dr. Deng has received several prestigious awards including the MRS Graduate Student Award and the Lee Kuan Yew Postdoctoral Fellowship.

Selected Publications:

1. Zeyu Deng et al., “kMCpy: A Python Package to Simulate Transport Properties in Solids with Kinetic Monte Carlo”, Comp. Mater. Sci., 2023, 229, 112394
2. Zhaoqiang Zhang^#, Zeyu Deng^#, et al., “Exclusive Recognition of CO2 from Hydrocarbons by Aluminum Formate with Hydrogen-Confined Pore Cavities”, J. Am. Chem. Soc., 2023, 145, 21, 11643-11649
3. Hayden A. Evans^#, Dinesh Mullangi^#, Zeyu Deng^#, Yuxiang Wang^#, Shing Bo Peh^# et al., “Aluminum formate, Al (HCOO)₃: An earth-abundant, scalable, and highly selective material for CO₂ capture”, Sci. Adv., 2022, 8, 44, eade1473
4. Zeyu Deng et al., “Fundamental investigations on the sodium-ion transport properties of mixed polyanion solid-state battery electrolytes”, Nat. Commun. 2022, 13, 4470
5. Zeyu Deng et al., “Towards autonomous high-throughput multiscale modelling of battery interfaces”, Energy Environ. Sci., 2022,15, 579-594
6. Zeyu Deng et al., “Phase Behavior in Rhombohedral NaSiCON Electrolytes and Electrodes”, Chem. Mater. 2020, 32, 18, 7908–7920
7. Thomas W Kasel^#, Zeyu Deng ^#, Austin M Mroz^# et al., “Metal-free perovskites for non linear optical materials”, Chem. Sci., 2019, 10, 8187-8194
8. Zeyu Deng et al., “Octahedral connectivity and its role in determing the phase stabilities and electronic structures of low-dimensional, perovskite-related idoplumbates” APL Mater., 2018, 6 114202
9. Zeyu Deng et al., “The Synthesis and Characterization of the Rare-Earth Hybrid Double Perovskites: (CH3NH3)2KGdCl6 and (CH3NH3)2KYCl6” J. Phys. Chem. Lett. 2017, 8(20) 5015-5020
10. Zeyu Deng et al., “Exploring the properties of lead-free hybrid double perovskites using a combined computational-experimental approach”, J. Mater. Chem. A, 2016, 4(31), 12025–12029