Job Description

One Postdoctoral Fellow position is open in the group of Li's group led by Assoc Prof Li Shuzhou, at the School of Materials Science and Engineering, Nanyang Technological University, Singapore. Using deep knowledge of solid-state physics and first-principles theory, the candidate will work on combined DFT and MD simulation of hydrogen storage on borophene. The fundamental understanding of the root mechanisms by which hydrogen interacts with the wonderful material borophene is still lacking. Hence, there is a strong scientific interest in understanding and controlling the underlying physical mechanisms behind hydrogen uptake-migrate-release (HUMR). The understanding of HUMR has become a pressing need because of its significant societal and industrial impact. For example, HUMR as a basic knowledge in the realization of being environmentally-friendly with zero emission if it is used as hydrogen fuel. Therefore, HUMR is extremely serious important to be well investigated.

Postdoctoral Fellow will investigate the interaction between hydrogen and borophene from electron to macro scale. In this project, the hydrogen adsorption (low - high coverage of hydrogen) on the surface of borophene will be thoroughly investigated based on the Density Functional Theory (DFT) approach combined with state-of-the-art molecular Dynamic (MD) simulation techniques.

Key Responsibilities:

Perform research on multi-scale modelling of hydrogen uptake into borophene , transport within the borophene, ultimate release from the borophene surface and its mechanical property using high-performance computing

Report key research results and publishing scientific results in peer-reviewed journals in a timely manner

Disseminate results to the scientific community and to the public

Job Requirements:

PhD or equivalent in chemical engineering, chemistry, physics, material science or an allied field.

Proven record of significant research contributions in the modeling of materials.

Proficiency in high-performance computing (DFT and MD calculation).

Experience in density functional theory and molecular dynamic simulation for materials, especially graphene and borophene. Extensive experience in using quantum mechanical (Quantum Espresso, VASP) and molecular modelling (LAMMPS).

Ability to work independently and collaboratively.

We regret that only shortlisted candidates will be notified.

Hiring Institution: NTU

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