Theory model of photochemical and catalytic reactions near heterointerface and grain boundary having dopant segregations

Description

Heterojunctioning of nanomaterials and grain boudary engineering are widely used method in improvements of photochemical and catalytic reaction activities. Synergies of defect engineering, composite formation, morphology control, and grain boundary density/direction in heterojunctioned nanomaterial systems can greatly increase the yield amount of valuable chemicals through photocheimcal reactions. In many cases, however, the materials design principles for single engineering factors are not valid anymore when multiple materials engineering factors are applied simultaneously. Therefore, it is very challenging to rationalize the strategies of multiple materials modification methods to achieve the highest energy conversion efficiency. To solve this problem, we combined Fermi-Dirac statistics, Maxwell-Boltzmann model, and density functional theory (DFT) calculations and successfully rationalized photochemical and catalytic reactions of nanomaterials having various engineering factors. In this presentation, I will introduce recent research works on modeling method developments for photochemical water splitting, and photocatalytic CO2 reduction reactions of metal-semiconductor and metal-metal heterojunctions having multiple engineering factors.

Period	15 Jun 2025 → 19 Jun 2025
Event title	Global Conference on Innovation Materials 2025
Event type	Conference
Degree of Recognition	International