Prof.  Heechae  Choi
Xi’an Jiaotong-Liverpool University,  China

Title: Statistical Mechanics Based Catalyst Designs: from Computations to Experimental Verifications

Abstract:

Processing temperature of catalysts and the spin modulations largely alter the compositions of catalytic materials and the resultant catalytic reactions. In this talk, I will introduce my recent work with two examples to show how statistical mechanics studies can be utilized in high-temperature processing in electrocatalytic materials for site-selective doping and spin control in organic synthesis. As the first example, Fe macrocyclic molecules, such as those in iron phthalocyanine (FePc), are reported to exhibit low affinity to chloride adsorption. The strongly bound O* and OOH* intermediates in the FeN4 active sites and the localized electron orbitals are well-known to restrict their ORR performance. By combining a room-temperature plasma-assisted material modification strategy with density functional theory (DFT) calculations and thermodynamic modelling, we successfully substituted boron as an acceptor on the FePc ligand to induce significant electron delocalization in the macrocyclic FePc structure, thereby reducing the ORR energy barrier of FePc. As the second example, we attempted to accelerate the hydrogenation of organic molecules with magnetic field. The rates of the hydrogenations followed the classical statistical mechanics theory model.

Key Words: Statistical Mechanics, Catalysis, Semiconductor

Biography:

Heechae Choi is a full Professor at Department of Chemistry and Materials Science, School of Science, Xi’an Jiaotong-Liverpool University (XJTLU) since January 2023. Before joining XJTLU, he had his first independent academic career as a Group Leader (Principal Investigator) at Institute of Inorganic and Materials Chemistry, University of Cologne, Germany, after receiving a top-level grant, MOPGA-GRI fellowship from 2018 to 2022. He received his Bachelor and Doctoral degrees both from Hanyang University in 2006 and 2012, respectively. Before he started academic career as faculty, he was trained in Korea Institute of Science Technology (KIST) for 4 years, and founded two venture companies, Virtual Lab Inc. and Materials Lab (Mar.2016, Aug.2018), which provide materials simulation platform and consulting services to big manufacturing companies including Samsung Electronics, 3M, SK, MiCo, respectively. Heechae’s most important and representative research achievements are (1) theory model development for semiconductor etching process, (2) statistical mechanics-based nanoparticle shape control for electronic devices and diamond processing, (3) Proof of the validity of classical Poisson-Nernst-Planck model in ion transport behavior predictions at electrocatalyst surfaces using Machine Learning, and (4) demonstrating the amorphous-crystal junctioned photocatalyst system as the first time.