My research focuses on computer-aided exploration and design of low-dimensional materials including nanoclusters, 1D nanowires and nanotubes, 2D materials, and their heterostructures, using advanced theoretical modeling approaches such as density functional theory, molecular dynamics simulations and Monte Carlo method, and exploit these novel nanomaterials for electronics, spintronics, energy conversion and storage, and environmental applications.
My research interest is to design functional materials for technological applications by using advanced modelling approaches, including density functional theory (DFT) calculations, molecular dynamics (MD) simulations, time-dependent DFT, and ab initio non-adiabatic molecular dynamics (NAMD) simulations for exploring both static and dynamic structural and electronic properties of materials. I also develop Monte Carlo methods and microkinetic models for simulating the kinetics of chemical reactions, as well as genetic algorithms for global-minimum search of low-dimensional materials. These predicted low-dimensional materials will be exploited for energy conversion and storage, including photo- and electro-catalysts for CO2 reduction, N2 fixation and water splitting for H2 production, electrode materials for metal-sulfur batteries, metal-ion batteries, and metal-air batteries.
Squires Way, North Wollongong
Wollongong
NSW
2500
Australia
My research interest is to design functional materials for technological applications by using advanced modelling approaches, including density functional theory (DFT) calculations, molecular dynamics (MD) simulations, time-dependent DFT, and ab initio non-adiabatic molecular dynamics (NAMD) simulations for exploring both static and dynamic structural and electronic properties of materials. I also develop Monte Carlo methods and microkinetic models for simulating the kinetics of chemical reactions, as well as genetic algorithms for global-minimum search of low-dimensional materials. These predicted low-dimensional materials will be exploited for energy conversion and storage, including photo- and electro-catalysts for CO2 reduction, N2 fixation and water splitting for H2 production, electrode materials for metal-sulfur batteries, metal-ion batteries, and metal-air batteries.
Squires Way, North Wollongong
Wollongong
NSW
2500
Australia