Mechanistic studies and design of supported transition metal complexes

Supported transition metal (TM) complexes are an emerging class of materials with many potential applications in the chemical industry ranging from separations to catalysis. They offer increased tunability and often also improved performance over their bulk heterogeneous counterparts. Their study and rational design is, however, accompanied by several unique considerations and challenges that we address in this thesis. The first part of the thesis broadly develops and applies computational screening strategies for supported TM complexes. First, we detail how weak C-H[superscript ...]O hydrogen bonds can be exploited to increase selectivity of ferrocenium (Fc⁺)-based polymer electrode materials for formate adsorption over perchlorate adsorption while maintaining reasonable desorption rates in the reduced (ferrocene, Fc) state. Through a systematic characterization of formate and perchlorate interactions with a small (ca.

Name thesis:degree_name

Doctoral

Department dc:contributor.department

Massachusetts Institute of Technology. Department of Chemical Engineering

Grantor dc:publisher

Massachusetts Institute of Technology

Year dc:date.issued

2020

Author dc:creator

• Gani, Terry Zhi Hao.

Advisor dc:contributor.advisor

• Yuriy Román-Leshkov and Heather J. Kulik.

• Chemical Engineering.

Statement dc:rights

• MIT theses may be protected by copyright. Please reuse MIT thesis content according to the MIT Libraries Permissions Policy, which is available through the URL provided.

Licence dc:rights.uri

• http://dspace.mit.edu/handle/1721.1/7582

Language dc:language.iso

eng

Handle dc:identifier.uri

https://hdl.handle.net/1721.1/130605

OAI identifier oai:identifier

oai:dspace.mit.edu:1721.1/130605