PhD in Chemistry: Computational design of new heterogeneous catalysts to support net zero: conversion of CO2 to methanol

   Cardiff School of Chemistry

   Applications accepted all year round  Self-Funded PhD Students Only

About the Project

Computational design of new heterogeneous catalysts to support net zero: conversion of CO2 to methanol 

PhD Supervisor: Dr. Andrew J. Logsdail


Reducing CO2 emissions is integral to achieving net zero, and it will involve transitioning society away from fossil fuels towards greener energy sources. However, fossil fuel continues to be widely used in industrial and transportation sectors, and it will remain important for the near future because there are limited commercially viable alternatives. Therefore, innovative approaches are necessary to enable a circular carbon economy, where CO2 emissions are mitigated by using it as a feedstock to create other valuable chemicals. Achieving the goal of a circular carbon economy will need catalytic processes for green chemistry, where CO2 is used as a reactant. Catalysis underpins our modern society: around 90% of all chemical processes use catalysts; however, new catalytic processes must now be developed and understood at the atomic-scale to open pathways for this emergent chemistry field. 

Understanding the catalytic function that can deliver success requires atomistic insight, and therefore catalyst design relies on computational simulations to predict efficacy and guide the experimental efforts. Investigations take the form of large-scale scans of potential catalytic materials, intelligent machine-learning approaches, as well as focused interrogation of specific surface structures and/or reaction conditions; the knowledge can be coupled with experiment to then realise high selectivity and/or productivity from a particular catalytic reaction. Significant progress has been made in recent years for CO2 reduction to methanol, but understanding of the catalytic processes continues to need refinement and development, and our novel computing approaches allow higher accuracy information to be delivered and partnered with experiment efforts. 


Your project aims to accelerate the transition to a circular carbon economy by the development and application of advanced modelling techniques towards new heterogeneous catalysis. Your project will focus on the conversion of CO2 to methanol, a commercial valuable platform chemical, which will mitigate current environmental challenges whilst supporting the transition to net zero. Composite catalysts composed of both metal alloy nanoparticles and earth abundant transition metal oxides (TMOs) will be designed, with testing applied to composition, defects, and surface structure, to understand how their catalytic reactivity can be maximised. [1-3] Your investigations will be pursued using state-of-the-art modelling techniques and incorporate machine-learning approaches to accelerate catalyst discovery. [4,5] The knowledge and predictions from your project be validated by experimental collaborators, and the outcomes used to design optimal conditions for synthesis and application of these novel catalytic materials. 

Research Environment and Training: 

You will be integrated into the group of Dr. Logsdail ( in the Cardiff Catalysis Institute (CCI). You will have a demonstrable interest in computational modelling, and this foundation will be benefitted from training in catalysis and high-performance computing (HPC) to achieve your project outcomes. Your training will be supported by extensive interaction with group members and colleagues from the CCI, and from the support teams at the state-of-the-art institutional (Hawk, Isambard) and national (Young/ARCHER2) HPC computing facilities that will be used to perform simulations. As part of the broader CCI community, you will connect with experimental collaborators and have exposure to international leading figures in catalytic chemistry; additionally, you will participate in activities of the EPSRC-funded UK Catalysis Hub, of which the School of Chemistry is a key participant. In combination, you will develop knowledge in a valuable scientific discipline that will act as a springboard for a career in catalysis for net zero. 


[1] Bowker, Logsdail, et al., 

[2] Crawley, Logsdail, et al., 

[3] Lawes, Logsdail, et al., 

[4] Kabalan, Logsdail, et al., 

[5] Kowalec, Logsdail, et al., 

Academic criteria

We require applicants to have a 2.2 BSc or equivalent to be considered for PhD study.

If English is not your first language that you must fulfil our English Language criteria before the start of your studies. Details of accepted English Language qualifications for admissions can be found here

How to Apply

To apply please complete the online application - and state the project title and supervisor name

Cardiff University is committed to supporting and promoting equality and diversity and to creating an inclusive environment for all. We welcome applications from all members of the global community irrespective of age, disability, sex, gender identity, gender reassignment, marital or civil partnership status, pregnancy or maternity, race, religion or belief and sexual orientation.

Chemistry (6) Materials Science (24)

Funding Notes

This PhD post is open to self funded Home, EU and International students.

Register your interest for this project

Where will I study?

Search Suggestions
Search suggestions

Based on your current searches we recommend the following search filters.