02/16/2023
By Erin Caples
Candidate Name: Mingyu Wan
Degree: Doctoral
Defense Date: Wednesday, March 1, 2023.
Time (from/to): 1 - 3 p.m. (ET)
Location: This will be a hybrid defense at Perry Hall, Room 215. Those interested in attending should contact the student (mingyu_wan@student.uml.edu) and committee advisor (fanglin_che@uml.edu) at least 24 hours prior to the defense to request access to the meeting.
Committee:
Advisor Fanglin Che, Assistant Professor, Department of Chemical Engineering, University of Massachusetts Lowell
Committee Members
1) Zhiyong Gu, Professor, Department of Chemical Engineering, University of Massachusetts Lowell
2) Jerome Delhommelle, Associate Professor, Department of Chemistry, University of Massachusetts Lowell
3) 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 understandings 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.
All interested students and faculty members are invited to attend the online defense via remote access.