Ewch i’r prif gynnwys

Computation-led materials design for heterogeneous catalytic applications

Please note that this is a self-funded project.

In this project we propose to investigate the properties of multi-component, earth abundant transition metal oxides (TMOs) when applied to valuable industrial processes (e.g. Hydrogen production).


Catalysis underpins our modern society: around 90% of all chemical processes use catalysts and the economic impact is estimated at a minimum of 30-40% global GDP. As an example, catalysis is integral to the societal transition from fossil-fuel dependence towards greener energy sources; however, fossil fuel usage continues to dominate industrial processes, and transportation, because of the lack of commercially viable alternatives. To overcome this challenge, we must develop understanding of the relevant catalytic processes for green chemistry, and open pathways for informed, improved catalyst design. 

Increasingly, catalyst design relies on predictions from computational simulations in order to guide the experimental investigations. These investigations can take the form of large-scale scans of potential catalytic materials, or focused investigations of specific material facets and/or reaction conditions; the knowledge gained can complement experiment to then make significant progression in realising high selectivity and/or productivity from a particular catalytic reaction.

Whilst significant progress has been made in many commerically valuable fields, refinement of these procedures remains a necessity, with novel computing approaches delivering increasingly higher accuracy information.

Project aims and methods

In particular, we will focus on the properties of surface interfaces and defects, both intrinsic and extrinsic, and their effect on the reaction chemistry. [1-3] The investigations will be pursued using state-of-the-art modelling techniques to accurately represent the reaction space for binary and ternary compounds.

The knowledge gained will be validated against experimental work from our collaborators, and the outcomes used to design optimal conditions for synthesis and application of novel catalytic materials.

Research Environment and Training

You will be integrated into the group of Dr. Logsdail, which is part of the Cardiff Catalysis Institute (CCI). You will participate in appropriate training in catalysis and in high-performance computing (HPC).

You will receive direct training from Dr. Logsdail in simulation approaches, and will use state-of-the-art institutional (Hawk) and national (ARCHER) HPC computing facilities to perform simulations. As part of the broader CCI community, the student will have exposure to international leading figures in catalytic chemistry.

Additionally, you will participate in activities associated with the Cardiff University “Materials Research Network”, which spans multiple schools within the University. You will also have access to the facilities and expertise of the EPSRC-funded UK Catalysis Hub, of which the School of Chemistry is a key participant.


[1] Buckeridge, Logsdail et al., Phys. Rev. Mater. (2018), 2, 054604 
[2] Logsdail et al., Phys. Chem. Chem. Phys. (2016), 18, 28648 
[3] Buckeridge, Logsdail et al., Chem. Mater. (2015), 27, 3844

Academic criteria

We require you 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. Accepted English Language qualifications for admissions.

How to apply

To apply for this post please make an online application for a PhD in Chemistry, clearly stating the project title and Dr Andrew Logsdail as the supervisor.

Applications are accepted all year round and is open to self funded Home, EU and International students.


Andrew Logsdail

Dr Andrew Logsdail

University Research Fellow

+44 (0)29 2251 0162

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