Patrick SIT, 薛海量

Hydrogen-producing catalysts Water splitting catalysts Battery materials Solar cell materials Electron transfer Proton transfer Density functional theory First-principles (ab initio) molecular dynamics Machine learning for materials discovery Prof. Patrick Sit is interested in applying state-of-the-art first-principles (ab initio) simulation methods and developing novel computational methodologies to study fundamental reaction processes in energy-related systems. Current projects include study and design of Hydrogen-producing catalysts for fuel cell applications, Water-splitting catalysis at the semiconductor-water interface, Battery materials.

[May 2026] Adsorption energy prediction and mechanistic analysis of metal atoms on MXene surfaces based on DFT and machine learning. Xi, W., Wu, Z. & Sit, P.H.-L., Chemical Engineering Journal Advances, 26, 10 p., 101169. [30 Sept 2026] Catalytic performance and design of transition metal-mxene single-atom catalysts for oxygen reduction reaction/oxygen evolution reaction using theoretical simulation and machine learning prediction. Wu, Z., Xi, W. & Sit, P.H.-L., Applied Surface Science, 741, 12 p., 167145. [19 Jan 2026] Hydrogel-Based Photothermal-Catalytic Membrane for Efficient Cogeneration of Freshwater and Hydrogen in Membrane Distillation System. Sun, J., Farid, M. U., Xi, W., Lu, G., Boey, M. W., Ravi, S. K., Sit, P.H.-L. & An, A. K., Advanced Functional Materials, 36, 6, 12 p., 2416