Title:	Mechanistic insights into catalysts for clean energy applications: MechICat
DNr:	SNIC 2022/5-218
Project Type:	SNIC Medium Compute
Principal Investigator:	Vivek Sinha <v.sinha@tudelft.nl>
Affiliation:	Delft University of Technology
Duration:	2022-04-15 – 2023-01-01
Classification:	10403
Keywords:

Abstract

Development of new and efficient catalysts will play a key role in transition to a sustainable energy economy. Design and discovery of novel catalysts with desirable properties (stability; turnover frequency; reaction conditions etc.) can be helped by fundamental understanding of their mechanism. In this pursuit, we propose two sub-projects related to storage and production of CO2 neutral hydrogen based fuels. Sub-project 1 will investigate the mechanism of electrochemical conversion of CO2 to CO. Development of highly active and selective catalysts for this reaction can help replace fossil fuels by CO2 to synthesize syn-gas, which is a crucial precursor for synthetic fuels (Fischer Tropsch), ammonia (water-gas-shift reaction) and methanol and olefins (methanol synthesis). Sub-project 2 aims at developing a structure-property database of pincer ligand based transition metal (TM) catalysts and intermediates involved in (de)hydrogenation reactions. (de)hydrogenation reactions refer to storage and production of hydrogen. Such databases are currently rare for TM complexes and will enable application of advanced data-driven approaches for discovery of catalysts. Our group is a leader in (de)hydrogenation chemistry. Development of databases for catalysts both from experimental and computational data is a major ongoing drive in our group.