03/25/2024
By Danielle Fretwell
The Francis College of Engineering, Department of Chemical Engineering, invites you to attend a Doctoral Dissertation defense by Mingyu Wan on: "Electrocatalysis Modulated by Organic-Inorganic Interfaces."
Candidate Name: Mingyu Wan
Degree: Doctoral
Defense Date: Monday, April 1, 2024
Time: 10 a.m.
Location: Zoom. Please email advisor fanglin_che@uml.edu and/or the student mingyu_wan@student.uml.edu for link.
Committee:
- Advisor Fanglin Che, Assistant Professor, Department of Chemical Engineering, University of Massachusetts Lowell
- Zhiyong Gu, Professor, Department of Chemical Engineering, University of Massachusetts Lowell
- Jerome Delhommelle, Associate Professor, Department of Chemistry, University of Massachusetts Lowell
- Hongliang Xin, Associate Professor, Department of Chemical Engineering, Virginia Polytechnic Institute and State University
Brief Abstract:
Hybrid organic-inorganic catalytic interfaces, where traditional catalytic materials are modified with organic molecular layers, create promising features to control a wide range of catalytic processes through the design of dual organic-inorganic active sites and the induced confinement effect. To provide a fundamental insight, we investigated two types of organic-inorganic catalytic interfaces, i.e., surface ligand (aminothiolate) anchored on copper (Cu) and metal complex (metal-centered phthalocyanine, MPc) immobilized on Cu with a case reaction of CO2 electroreduction into valuable C2 chemicals (CO2RR-to-C2). Using a combination approach of atomic-scale density functional theory simulations and transition state theory-based microkinetic modeling, we aim to determine and quantify the dual organic-inorganic active sites and the induced confined space/electric field effects on enhancing the CO2-to-C2 selectivity via (1) tunning aminothiolate surface coverage, alkyl chain length, ligand configuration, and (2) changing the composition, structure, and interface distance of MPc/Cu. This study will advance the fundamental understanding of hybrid organic-inorganic interfaces in electrocatalysis for renewable energy and alternative fuel applications. The integration of ab-initio simulation and microkinetic modeling with experiment validation will facilitate innovative catalyst design based on fundamental science rather than trial-and-error.