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Multiscale atomistic simulations of materials for photocatalytic hydrogen generation


   Cardiff School of Chemistry

  Dr A Logsdail  Applications accepted all year round  Funded PhD Project (UK Students Only)

Cardiff United Kingdom Computational Chemistry

About the Project

This project is dedicated to the study of materials for photocatalytic water-splitting with multiscale modelling techniques, under the supervision of Dr Andrew Logsdail. Hydrogen offers great potential for the decarbonisation of society, but major challenges exist with respect to generating renewable “green” hydrogen in the quantities necessary for the aspired societal transition. This project aims, through computational simulation, to develop an understanding of the reaction mechanistics for emergent photocatalytic materials in the field of hydrogen generation, promoting concepts in rational catalyst design for improvements in activity; the project will simultaneously demonstrate new state-of-the-art capabilities in multiscale atomistic modelling. Thus, the student will learn how to perform modern computer modelling to solve fundamental problems with real societal impact.

The project is part of an ambitious research programme realised through a UKRI Future Leaders Fellowship, entitled “Embedded Cluster Modelling for Realistic Solid-State Systems”, which aims to extend hybrid multiscale techniques for atomistic total energy simulations, and to demonstrate their capabilities towards chemistry relevant for the transition towards a hydrogen economy. The work programme involves partnership with academic, government and industrial partners in the UK, Europe and the USA, with whom the student will have interaction and opportunity for secondment.

Academic criteria

Candidates should hold or expect to gain a first class degree or a good 2.1 and/or an appropriate Master’s level qualification (or their equivalent). 

Applicants whose first language is not English will be required to demonstrate proficiency in the English language (IELTS 6.5 or equivalent)

Candidates should have a demonstratable interest in theoretical or computational chemistry, condensed matter theory, molecular physics, or closely-related topics.

Experience with performing modelling simulations, and with programming in Python, are desirable, though not essential as full training will be provided for suitable candidates.

Supervisor - Dr Andy Logsdail Dr Andrew Logsdail - People - Cardiff University

Start date options - 1st October 2021, 1st January 2022, 1st April 2022, 1st July 2022

Applications accepted all year.

To apply please complete an online application, stating your supervisor’s name(s). https://www.cardiff.ac.uk/study/postgraduate/research/programmes/programme/chemistry


Funding Notes

3.5 year funded PhD with full stipend and UK tuition fees only
This studentship is open to Home, EU or Overseas Candidates. However, Overseas and EU candidates should note that they will be required to cover the difference between Home and Overseas/EU fees each year.
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