Small and abundant molecules as building blocks for value added chemicals from fundamental principles to catalyst design
Lead Research Organisation:
Queen Mary University of London
Department Name: Chemistry
Abstract
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.
Studentship Projects
Project Reference | Relationship | Related To | Start | End | Student Name |
---|---|---|---|---|---|
EP/T518086/1 | 30/09/2020 | 29/09/2025 | |||
2775351 | Studentship | EP/T518086/1 | 30/09/2022 | 30/03/2026 | Akshayini Muthuperiyanayagam |