This project is dedicated through the development and application of reduced kinetic-energy-density-parameterised density functionals in computational catalysis, under the supervision of Dr Andrew Logsdail (Cardiff University) Dr Andrew Logsdail - People - Cardiff University and Professor Sarah Haigh (University of Manchester) Prof Sarah Haigh | The University of Manchester
Computational modelling, and particularly density functional theory, is widely applied to understanding catalytic mechanisms, but the complexity of reaction environments, with tens, hundreds or even thousands of atoms necessary for accurate models, makes accurate calculations exhaustive. The challenge is to deliver state-of-the-art ab initio accuracy at lower costs, enabling higher throughput. The focus of this PhD project is to address this challenge through the development and application of new density functionals, with applications to molecular and periodic catalysis, as well as extension to hybrid multiscale approaches. The desired outcome is chemical accuracy with greater affordability, which will drive forward catalytic research and innovation.
The PhD project is part of a prestigious large collaborative programme between Dr Logsdail, industrial partners in BP and Johnson-Matthey, and academic partners at Cardiff University and the University of Manchester, funded in part by the Engineering and Physical Sciences Research Council (EPSRC). The broad programme aims to develop a platform of new sustainable catalyst technologies that will enable clean growth and a low carbon future. This wide collaborative project will study several catalytic systems (including homogeneous, heterogeneous, biocatalysis, electrocatalysis and plasma catalysis) employing a range of computational and characterisation techniques to develop a fundamental understanding of catalytic mechanisms for the conversion of small bio-based molecules and CO2 into value added chemical and fuels. As such, the PhD student will be embedded into the wider programme, engaging with computational and experimental partners throughout; the PhD student will have an industrial mentor and opportunity to visit the partners’ industrial sites, and will participate in quarterly meetings with the industrial partners and biannual meetings with all the project researchers.
Experience with software programming and performing modelling simulations are desirable, though not essential as full training will be provided for suitable candidates. Candidates should have a demonstratable interest in theoretical or computational chemistry, condensed matter or molecular physics, heterogeneous catalysis, or closely-related topics.
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)
Supervisor - Dr Andrew 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