Research
Our primary research interests are in the areas of material science and heterogeneous catalysis. Our goal is to use various computational tools to achieve better understanding of structure-performance relationships of functional materials including energy materials, such as electrode materials for energy storage devices. In addition, we aim at elucidating various mechanisms of adsorption and heterogeneous catalysis to rationally design effective catalysts used in chemical processes.
Applied areas of interest are in energy storage such as Li-ion batteries, supercapacitor, hydrogen storage and other functional materials such as transparent conductors and sensors.
Rechargeable ion batteries
Intercalation of Li ions
Explore the behavior of ion intercalation and diffusion in the V2O5 cathode of Li-ion batteries
Polaron transport
Study electron transport properties in the V2O5 cathode of Li-ion batteries from first-principles
Carbon material-based cathode in Li-S batteries
Study the synergistic role of transition metal and nitrogen dopant on material-based energy storage
S-doped MXene based electrodes
Study the role of S doping on enhancing electrochemical performance of MXene
Polaron and Li-ion diffusion
Study polaron and Li ion diffusion in the LiV3O8 cathode material for Li-ion batteries
Proton intercalation
Investigate the proton and cation co-intercalation in V2O5-based cathode of multivalent-ion batteries
Photocatalysts for Water Splitting
Charge transport properties
Investigate mechanisms of electron polaron migration in the BiVO4 photoanode
Photocatalyst materials
Explore a suitable heterostructure material as photocatalysts for water splitting
Hydrogen storage
Hydrogen sorption mechanisms
Study hydrogen adsorption/desorption mechanisms on TM supported alloy hydride surfaces
Heterogeneous catalysis
Electrocatalysis
Elucidate electrochemical CO2 reduction reaction (CO2RR) on metal-based catalysts to various products
COS Hydrolysis mechanism
Study hydrogen adsorption/desorption mechanisms on TM supported alloy hydride surfaces
Partial oxidation of methane
Study the C-H bond activation of CH4 on MXene single-atom catalysts (SACs)
Biomass conversion
Explore the catalytic oxidation of 5-hydroxymethylfurfural (HMF) to 2,5-Furandicarboxylic acid (FDCA)
Others
