A5050140273- Advancements in Battery Materials
- Advanced Battery Materials and Technologies
- Advanced Battery Technologies Research
- Glass properties and applications
- Thermal Expansion and Ionic Conductivity
- Supercapacitor Materials and Fabrication
- Advanced battery technologies research
- Extraction and Separation Processes
- Luminescence Properties of Advanced Materials
- X-ray Diffraction in Crystallography
- Inorganic Chemistry and Materials
- Solid-state spectroscopy and crystallography
- Transition Metal Oxide Nanomaterials
- Phase-change materials and chalcogenides
- Crystallization and Solubility Studies
- Machine Learning in Materials Science
- Material Dynamics and Properties
- Chemical Synthesis and Characterization
- Organometallic Compounds Synthesis and Characterization
- Fuel Cells and Related Materials
- TiO2 Photocatalysis and Solar Cells
- Advanced Photocatalysis Techniques
- Crystal Structures and Properties
- Fault Detection and Control Systems
- Graphene research and applications
National University of Singapore
2016-2025
Singapore University of Technology and Design
2021
University of Warwick
2016-2019
Agency for Science, Technology and Research
2015
Institute of Materials Research and Engineering
2015
Alfred University
2008
University of Göttingen
1996-2007
Universitätsklinik Marien Hospital Herne
2006
Institut de Ciència de Materials de Barcelona
2004-2005
Laboratoire de Chimie Théorique
2005
Exploitation of high‐performance anode materials is essential but challenging to the development sodium‐ion batteries (SIBs). Among all proposed for SIBs, sulfides have been proved promising candidates due their unique chemical and physical properties. In this work, a facile solvothermal method in situ decorate cobalt sulfide (CoS) nanoplates on reduced graphene oxide (rGO) build CoS@rGO composite described. When evaluated as an impressive high specific capacity (540 mAh g −1 at 1 A ),...
The identification of materials for advanced energy-storage systems is still mostly based on experimental trial and error. Increasingly, computational tools are sought to accelerate discovery by predictions. Here introduced a set computationally inexpensive software that exploit the bond-valence-based empirical force field previously developed authors enable high-throughput screening or simulated crystal-structure models battery predicting variety properties technological relevance,...
Abstract Rechargeable all‐solid‐state lithium Li‐ion batteries (AS‐LIBs) are attractive power sources for electrochemical applications; due to their potentiality in improving safety and stability over conventional with liquid electrolytes. AS‐LIBs require a Li‐fast ion conductor (FIC) as the solid electrolyte. Finding electrolyte high ionic conductivity compatibility other battery components is key factor building performance AS‐LIBs. There have been numerous studies, e.g., on rich sulfide...
Abstract Empirical bond length–bond valence (BV) relations provide insight into the link between structure of and ion transport in solid electrolytes mixed conductors. Building on our earlier systematic adjustment BV parameters to softness, here we discuss how squared mismatch is linked absolute energy scale used as a general Morse‐type interaction potential for analyzing low‐energy migration paths conducting solids or conductors by either an landscape approach molecular dynamics (MD)...
Due to their favourable combination of high ionic conductivity and stability versus elemental lithium, garnet-related lithium ion conductors Li7La3Zr2O12 have raised strong interest for both all-solid-state batteries as protective layers anode materials. Here we study the correlation between structure mobility in Li7−xLa3(Zr2−xMx)O12 (x = 0, 0.25; M Ta5+, Nb5+) combining Molecular Dynamics (MD) simulations, bond valence (BV) studies experimental characterisation. In situXRD demonstrates a...
Solid-state fast ionic conductors are of great interest due to their application potential enabling the development safer high-performance energy and conversion systems ranging from batteries through supercapacitors fuel cells, electrolyzers, novel neuromorphic devices. However, identifying ion has remained a slow trial-and-error search process. High-throughput computational screening methods such as our bond valence site method can significantly accelerate this materials design, but...
Based on a description of bond valence as function electron density, systematic softness sensitive approach to determine bond-valence parameters and related quantities such coordination numbers is elaborated applied for 706 cation-anion pairs. While the closely earlier softBV parameter set, new softNC1 proposed in this work may be simpler apply plausibility checks crystal structures, they follow first shell convention. The performance set compared with that previously derived also factors...
Highly conductive solid electrolytes are crucial to the development of efficient all-solid-state batteries. Meanwhile, ion conductivities lithium match those liquid used in commercial Li+ However, concerns about future availability and price made Na+ conductors come into spotlight recent years. Here we present superionic conductor Na11 Sn2 PS12 , which possesses a room temperature conductivity close 4 mS cm-1 thus highest value known date for sulfide-based solids. Structure determination...
Established bond-valence parameter tables rely on the assumption that sum of a central atom is fully determined by interactions to atoms in its first coordination shell. In this work influence higher shells tested detail for bonds between lithium and oxygen. It demonstrated weak with second significantly contributes valence should therefore not be neglected. Since independent refinement two parameters R 0 b hardly possible from limited range bond lengths occurring shell, restriction sums...
Bond valence sums for the ion positions in single-crystal structure data of garnet-like fast lithium conductors Li5La3M2O12 (M = Nb, Ta) exhibit unusually large deviations from ideal valences. The root-mean-square bond mismatch (commonly termed "global instability index" GII) and chemical plausibility model can be significantly improved by optimizing light atoms (oxygen lithium) using a minimization procedure previously suggested space group I213 or its centrosymmetric counterpart Ia3̄....
Dynamic lithium distribution, structural stability and ion transport mechanism in the new ultrafast conductor Li10GeP2S12 are clarified with help of atomistic molecular dynamics simulations, revealing only a weak anisotropy Li+ diffusion, coupling cation diffusion to PS43− anion rotational mobility. The role previously overlooked Li site limited at elevated temperatures discussed for first time.
Structure-property relationships provide valuable guidelines for a systematic development of functional materials. Here an augmented bond-valence approach is worked out that linked directly to the energy scale. This energy-scaled then used identify ion-conduction pathways and establish structure-property in complex disordered solids using lithium silicate glasses as model systems. Representative local structure models glassy solid electrolytes basis pathway analysis are derived from...
The combination of a materials database with high-throughput ion-transport calculations is an effective approach to screen for promising solid electrolytes. However, automating the complicated preprocessing involved in currently widely used characterization algorithms, such as first-principles nudged elastic band (FP-NEB) method, remains challenging. Here, we report on screening platform electrolytes (SPSE) that integrates hierarchical realized by implementing empirical algorithms assist...
In the search for fast lithium-ion conducting solids development of safe rechargeable all-solid-state batteries with high energy density, thiophosphates and related compounds have been demonstrated to be particularly promising both because their record ionic conductivities typically low charge transfer resistances. this work we explore a wide range known predicted particular focus on cubic argyrodite phase robust three-dimensional network ion migration pathways. Structural hydrolysis...
Exfoliated graphene oxide (EG)/MoO2 composites are synthesized by a simple solid-state graphenothermal reduction method. Graphene (GO) is used as reducing agent to reduce MoO3 and source for EG. The formation of different submicron sized morphologies such spheres, rods, flowers, etc., monoclinic MoO2 on EG surfaces confirmed complementary characterization techniques. As-synthesized EG/MoO2 composite with higher weight percentage performed excellently an anode material in lithium-ion...