This project is located at the intersection between two of the most consequential trends in modern society, namely, the rise in computer aided discovery and the necessity in moving towards a sustainable and circular economy. Currently, ammonia (NH3) synthesis uses between 3 and 5% of the world’s production of natural gas with approximately 50% of the world’s food production coming from ammonia synthesis. Unfortunately, the current industry standard is the century-old Haber-Bosch process, which is very inefficient and consumes approximately 1.8% of global energy output. It has been known for a century that finding the correct catalyst for the nitrogen reduction reaction would have a transformative effect on energy and food security as well as representing one of the holy grails of modern sustainable chemistry. The problem is that in many cases the desired nitrogen reduction reaction (NRR) is outcompeted on the surface of the catalyst by the unfavourable hydrogen evolution reaction (HER). Transition metal nitrides offer a tempting target for rational catalysis design because they contain inherent nitrogen atoms that can favour NRR over HER. Whilst, nitrides offer tempting target the immense chemical space of this class of materials means that classical synthetic chemical solutions would be insufficient on their own to explore the diverse catalysis of these material.
This project will involve:
(i) A first principles DFT study into the bulk and surface electronic properties of multiple transition metal carbides.
(ii) Use of these calculations to create Machine Learning Potentials for an Artificial Intelligence driven molecular dynamics exploration of transition metal nitride chemical space (see link).
(iii) Full characterisation of the ammonia synthesis reaction by selected transition metal nitrides.
The student will benefit from the Quesne’s groups affiliation to the Materials Modelling Consortium (MMC), various Chemistry Computational Projects (CCPs) and STFC Scientific Computing (STFC-SCD), which provides a large network of colleagues to share knowledge and best practice of the latest software developments. They will also collaborate with some of the leading catalysis related Hubs of UK excellence, namely, the UK Catalysis Hub and the Cardiff Catalysis Hub.
For more information and to apply visit https://phd.leeds.ac.uk/project/2157-computer-aided-design-for-green-ammonia-catalysis