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Fully-Funded PhD Scholarship: Computational inve ... (No replies)
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A fully-funded PhD scholarship is available in the group of Dr John Buckeridge at the School of Engineering, London South Bank University. The project involves modelling novel materials for photocatalytic water splitting applications, and includes close collaboration with experimental colleagues at LSBU.
We are seeking a motivated candidate with a relevant background in Physics, Chemistry, Materials Science or Engineering.
Informal inquiries: please contact Dr Buckeridge ([email protected]).
Details of the bursary can be found here.
Project description: Accelerating climate change and future energy crises mean we need an urgent transition to a low-carbon economy. H2 fuel will be a key component of our future energy needs, but at present the majority of H2 production relies on fossil fuels. Photocatalytic processes that utilise solar energy to facilitate water splitting to H2 and O2 gas have considerable potential to provide clean H2. Non-toxic, abundant materials can be used in the catalytic process, for which C3N4 is a promising candidate.
To realise the potential of C3N4 as a photocatalyst for H2 production, several questions need to be addressed. The catalytic process itself is not well understood in terms of the energetics, where the active sites are and how charge transfer is facilitated. The structures of the C3N4 material, its interaction with host materials and incorporation of dopants, as well as the presence of defects, need to be investigated. First principles calculations can provide crucial insights and help answer these questions in ways that are not possible with experimental techniques. However, this project will require close collaboration with experimentalists working on designing these photocatalytic systems. Such detailed calculations are severely lacking at present.
This project aims to investigate thoroughly the photocatalytic properties of graphitic C3N4 using first principles calculations and theoretical development. You will join a dynamic team and collaborate closely with experimental groups with the School of Engineering. Both in-house and national supercomputing resources will be utilised throughout the project. The research goal is to gain a comprehensive understanding of the photocatalytic properties of graphitic C3N4, which will facilitate significantly more efficient and green hydrogen production.