Objetivo
Transition metal chalcogenides form a promising class of electrode materials for high energy densitylithium rechargeable batteries. The performance of a battery is characterised by a high equilibrium voltage difference and a reversibility of performance. Design of electrode materials requires microscopic understanding of the stable sites and diffusion pathways which is difficult to obtain experimentally. Therefore first principle simulations have a key role to play in characterising and identifying prospective electrode materials. Intercalation is determined by a complex interplay between structural, electronic and spin degrees of freedom. We propose to investigate in detail the factors governing lithium intercalation in transition metal chalcogenidesusing advanced density functional techniques. The structural, phase behaviour of and charge transfer in transition metal chalcogenides upon lithium insertion will be determined. Quantification of charge transfer can greatly facilitate modelling of these systems. The applicant will become familiar with advanced quantum mechanical simulation techniques based on density functional theory. She will learn to apply new hybrid density functional to systems of interest. The applicant will use the insights in advanced classical modelling techniques which allow variation of charge in the constituent ions. The host institution will profit from the applicant's skills in the area of large scale simulation techniques her knowledge of electrode materials, in particular lithium intercalation compounds.
Ámbito científico
Convocatoria de propuestas
Data not availableRégimen de financiación
RGI - Research grants (individual fellowships)Coordinador
SW7 2AZ LONDON
Reino Unido