When: Thursday, October 5, 2023, 11:00 AM - 12:00 PMWhere: zoom
Speaker: Dr Devis Di Tommaso, Senior Lecturer, SPCS
Dr Devis Di Tommaso
Zoom link: https://qmul-ac-uk.zoom.us/j/81148100921
Title: Using high-throughput density functional theory calculations and machine learning models to identify promising catalysts for the conversion of carbon dioxide
Abstract: The rising carbon dioxide (CO2) level and overall concentrations in the atmosphere due to fossil fuel combustion, a major cause of global warming, pose a serious threat to humankind. One of the most promising solutions to mitigating this risk is the chemical conversion of gaseous CO2 into value-added chemicals and materials. Catalysts can facilitate favorable pathways to reduce the overall energy requirements of the electrochemical CO2 reduction reaction (eCO2RR). The eCO2RR has emerged as a potential strategy for converting CO2 because if coupled with electricity from renewable sources (wind, solar, or hydropower plants), the eCO2RR could achieve a carbon-neutral energy cycle. Unfortunately, due to the inertness of CO2, the main challenge is to find a specific catalyst capable of accelerating the sluggish kinetics of the eCO2RR. In this talk, I will present computational strategies based on the use of traditional quantum chemical methods as well as high-throughput calculations and machine learning methods to accelerate the discovery of earth-abundant and active metal-based catalysts.
Bio: Devis Di Tommaso carried out his doctoral studies in the Theoretical Chemistry group headed by Professor Piero Decleva and, in 2006, he successfully defended the Ph.D. thesis with a work on the application and development of density functional theory methods for the study of molecular photoionization processes. In 2006, Devis conducted postdoctoral research at the Royal Institution of Great Britain in the group of Professor Richard Catlow, where his work focused on theoretical catalysis. As part of a Marie-Curie research and training network, in 2007 he moved to University College London in the group of Professor Nora de Leeuw to work on the development and application of computer simulation methods to investigate the nucleation and growth of metal carbonates from solution. In January 2012 he was awarded a Royal Society Industry Fellowship. Devis joined the School of Biological and Chemical Sciences at Queen Mary in September 2013. He was promoted to Senior Lecturer (Associate Professor) in 2020. His research interests include the use of computational and physical chemistry methods to understand the elementary physical chemistry processes controlling the conversion of small molecules to value added chemicals.