Zhichuan Jason Xu

PhD opportunity at Nanyang Technological University (Singapore) in AI-enabled atomistic modelling of dynamic interfaces in alcohol electro-oxidation . This funded PhD project, supervised by Prof Zhichuan Jason Xu in the School of Materials Science and Engineering , focuses on understanding how catalyst reconstruction and interfacial proton transfer control alcohol electro-oxidation. The research is centered on nickel-based (oxy)hydroxides and aims to reveal how evolving catalyst structures influence reaction pathways, proton transfer, and product selectivity. The project combines density functional theory (DFT) , molecular simulation , and machine-learning interatomic potentials , integrated with electrochemical experiments and in situ/operando characterization. It is well suited to candidates interested in AI for chemistry , computational electrocatalysis , catalysis , materials science , and fundamental reaction mechanisms. Eligibility: applicants should have a strong background in chemistry, materials science, chemical engineering, physics, or a related discipline. Helpful experience includes electrochemistry, catalysis, computational chemistry, DFT, molecular dynamics, Python, machine learning, or high-performance computing. Prior experience with machine-learning interatomic potentials is desirable but not required. Funding: the project is advertised as a funded PhD project for students worldwide. Applications: applications are accepted all year round . Interested candidates should register their interest via the FindAPhD enquiry form on the project page and wait for the university to respond directly.