Materials design and machine learning applied to heterogeneous catalysis

Outline

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. In particular, catalysis is integral to transitioning society away from fossil fuel towards greener energy sources; however, fossil fuel continues to dominate in industrial and transportation sectors because there are few commercially viable alternatives. To overcome this challenge, catalytic processes for green chemistry must be developed and understood, opening pathways for informed, improved catalyst design.

Understanding catalytic function requires atomic-level insight, and thus 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, intelligent machine-learning approaches, or focused investigations 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. Whilst significant progress has been made in recent years, across many fields, catalyst understanding continues to need refinement, and our novel computing approaches allow higher accuracy information to be delivered.

Proposal:

This project aims to propel catalyst design forward through development and application of advanced modelling techniques towards heterogeneous catalysis. The catalytic chemistry focuses on the capture, storage and release of CO2, which is necessary in order to mitigate current environmental challenges. Catalysts composed of earth abundant transition metal oxides (TMOs) will be designed, testing composition, defects, and surface structure, in order to understand how their potential towards reaction chemistry can be maximised. [1-3] The investigations will be pursued using state-of-the-art modelling techniques and incorporate machine-learning approaches in order to accelerate catalyst discovery. [4,5] The knowledge and predictions from the project be validated by experimental 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 (https://logsdail.github.io) in the Cardiff Catalysis Institute (CCI). The student will be trained in catalysis and in high-performance computing (HPC). Training will be supported by extensive interaction with group members and colleagues, and will use state-of-the-art institutional (Hawk, Isambard) and national (ARCHER/ARCHER2) 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, and activities of the EPSRC-funded UK Catalysis Hub, of which the School of Chemistry is a key participant.

References:

[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

[4] Zhang, Logsdail et al., New J. Phys. (2019), 21, 013025

[5] Lu, Logsdail et al., J. Chem. Theo. Comp. (2018), 15, 1317

PhD Supervisor: Dr. Andrew J. Logsdail http://www.cardiff.ac.uk/people/view/481607-logsdail-andrew

What is funded

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

Eligibility

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 https://www.cardiff.ac.uk/study/international/english-language-requirements/postgraduate

How to Apply

To apply please complete the online application - https://www.cardiff.ac.uk/study/postgraduate/research/programmes/programme/chemistry and state the project title and supervisor name.