A5018940889- Advancements in Battery Materials
- Advanced Battery Materials and Technologies
- Aluminum Alloys Composites Properties
- Magnesium Alloys: Properties and Applications
- High-pressure geophysics and materials
- Material Dynamics and Properties
- Advanced Battery Technologies Research
- Advanced battery technologies research
- Quantum and electron transport phenomena
- Rare-earth and actinide compounds
- Supercapacitor Materials and Fabrication
- Hydrogen Storage and Materials
- Aluminum Alloy Microstructure Properties
- Machine Learning in Materials Science
- Thermodynamic and Structural Properties of Metals and Alloys
- Metallurgical and Alloy Processes
- Spectroscopy and Quantum Chemical Studies
- Inorganic Chemistry and Materials
- Chemical Thermodynamics and Molecular Structure
- Nuclear Physics and Applications
- Phase Equilibria and Thermodynamics
- Advanced Chemical Physics Studies
University of Surrey
2021-2022
King's College London
2018-2022
Energy Institute
2021
The Faraday Institution
2021
École Polytechnique Fédérale de Lausanne
2021
Queen Mary University of London
2013
Abstract Batteries that extend performance beyond the intrinsic limits of Li-ion batteries are among most important developments required to continue revolution promised by electrochemical devices. Of these next-generation batteries, lithium sulfur (Li–S) chemistry is commercially mature, with cells offering a substantial increase in gravimetric energy density, reduced costs and improved safety prospects. However, there remain outstanding issues advance commercial prospects technology...
A major challenge toward the practical application of lithium–sulfur (Li–S) batteries is lithium polysulphide (LiPS) shuttling, caused by rapid LiPS migration in electrolyte and slow reaction kinetics. Single-atom catalyst (SAC) materials hold promise strong binding to cathode improved kinetics Li–S batteries. In this study, we examine electrocatalytic properties four SAC with TM–N4–C (TM = Co, Fe, V, W) formation, from simulations based on density functional theory. We study for first time...
We propose a new simple way to evaluate the effect of anharmonicity on system's thermodynamic functions such as heat capacity. In this approach, contribution all potentially complicated anharmonic effects constant-volume capacity is evaluated by one parameter only, coefficient thermal expansion. Importantly, approach applicable not only crystals but also glasses and viscous liquids. To support proposal, we perform molecular dynamics simulations several crystalline amorphous solids well...
The main challenge in lithium sulphur (Li-S) batteries is the shuttling of polysulphides (LiPSs) caused by rapid LiPSs migration to anode and slow reaction kinetics chain conversion. In this study, we explore 1T-MoS2 as a cathode host for Li-S examining affinity substrates (pristine 1T-MoS2, defected with one two S vacancies) toward their electrocatalytic effects. Density functional theory (DFT) simulations are used determine adsorption energy these substrates, Gibbs free profiles chain,...
We propose an extension of the axial next nearest neighbour Ising (ANNNI) model to a general number interactions between spins. apply this calculation stacking fault energies in magnesium—particularly challenging due long-ranged screening pseudopotential by free electron gas. employ both density functional theory (DFT) using highest possible precision, and generalized (GPT) form analytic, long ranged, oscillating pair potential. At level first neighbours, is reasonably accurate, but higher...
Abstract We investigate sulfur infiltration and formation of lower order allotropes in heated porous hosts during fabrication lithium‐sulfur (Li‐S) battery cathodes. Sulfur existence cathode ultramicropores has been an important question for Li‐S batteries, as reduce the polysulfides “shuttle effect” but also delay dissolution Li + ion diffusion trapped solid sulfur. A novel continuum‐level model is presented including heat transfer infiltration, either from top a host or particle surface,...
We are motivated by the need to design magnesium alloys that free of rare-earth additions, but, nevertheless, forgeable and strong basal texture. It has become recently clear calcium is a promising candidate replace economically strategic elements. To this end, we focus on planar faults typically bound partial glide dislocations hcp lattice. have made first-principles calculations examine generalized stacking fault energy (SFE) basal, first- second-order pyramidal planes. changes in...
Abstract Li–S batteries are a promising alternative to Li‐ion batteries, offering large energy storage capacity and wide operating temperature range. However, their performance is heavily affected by the Li‐polysulfide (LiPS) shuttling. Computational screening of LiPS adsorption on single‐atom catalyst (SAC) substrates great aid design which robust against shuttling from cathode anode electrolyte. To facilitate this process, we develop machine learning (ML) protocol accelerate systematic...
The existence of the phonon-roton minimum has been widely observed for both solid and liquid phases but so far there is no sufficient theoretical explanation its origin. In this paper we use a range techniques to study dynamics short-range order simple materials in their crystalline, amorphous phases. We perform inelastic neutron scattering (INS) experiments polycrystalline barium high-frequency understand mechanisms underlying atomic motion. Moreover INS simulations crystals supercooled...
Unlocking the design of Li-S batteries where no shuttle effects appears, and thus their energy storage capacity does not diminish over time, would enable manufacturing devices more performant than current Li-ion commercial ones. Computational screening Li-polysulphide (LiPS) adsorption on single-atom catalyst (SAC) substrates is great aid to which are robust against LiPS shuttling from cathode anode electrolyte. To this process, we develop a machine learning protocol accelerate systematic...