Small and abundant molecules as building blocks for value added chemicals from fundamental principles to catalyst design

The aim of this project is to develop and apply computational methods for the design earth abundant metals-based catalysts for the conversion of gas-phase molecules such as CO2 and CH4 to value added chemicals. The specific objectives will be to: (i) develop protocols to predict the structure of hybrid metal clusters / metal oxide catalysts interfaces; (ii) Generation of on-the-fly machine learning forcefields to accurately describe the structure of catalysts, substrates and their interaction; (iii) Investigating the elementary steps controlling the catalytic conversion of CO2 conversions to two-carbon products.