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Computation-led materials design for heterogeneous catalytic applications

  • Full or part time
  • Application Deadline
    Applications accepted all year round
  • Self-Funded PhD Students Only
    Self-Funded PhD Students Only

Project Description

Computation-led materials design for heterogeneous catalytic applications

PhD Supervisor: Dr. Andrew J. Logsdail


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, refinment of these procedures remains a necessity, with novel computing approaches delivering increasingly higher accuracy information.


Therefore, 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). 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:

The student will be integrated into the group of Dr. Logsdail (, which is part of the Cardiff Catalysis Institute (CCI). The student will participate in appropriate training in catalysis and in high-performance computing (HPC). The student 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, the student will participate in activities associated with the Cardiff University “Materials Research Network”, which spans multiple schools within the University. The student 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 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

Funding Notes

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


To apply for this post please follow the link below and clearly state the project title and Dr Andrew Logsdail on the online application.

How good is research at Cardiff University in Chemistry?

FTE Category A staff submitted: 23.00

Research output data provided by the Research Excellence Framework (REF)

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