EXTENDED ABSTRACT: Density functional theory (DFT)based energy and electronic structure calculations havebeenwidely used as a reliable and powerful tool to efficiently understand catalytic reactions of various materials. However, when it comes to nanostructured catalytic materials having heterogeneity, complex morphologies, or photoreactivity (especially for wide band gap semiconductors), merely using DFT calculations cannot give reliable answers. For last years I and my research group have developed theory models and multi-scale simulation platform to advance the predictions of the catalytic activities of nanomaterials having incoherent interfaces and largely changed activity by point defects. In this talk, I will present two topics: 1) the validity of using Planck-Nernst-Poisson model in multi-scale simulations for investigations on interface polarization effects, 2) How to deal with photoactive wide band gap materials in predictions of their catalytic reactivities, combining mathematical models and simple DFT energy calculation
Keywords: Multi-scale simulations ; Catalyst ; Heterojunction
REFERENCES:
[1] S. Ji, H. Choi, et al., J. Mater. Chem. A, D4TA03595J, Accepted (2024)
Heechae Choi (hereinafter Heechae) joined the Chemistry Department of XJTLU as a Professor in January 2023 after spending years at University of Cologne, Germany, where he started his independent academic career with a prestigious fellowship, MOPGA-GRI (Sep.2018 - Dec.2022). Before his first independent research launched in Germany, he founded two venture companies, Virtual Lab Inc. and Materials Lab (Mar.2016, Aug.2018)