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Materials modelling & simulation
Materials modelling & simulation
Computational materials discovery
Computational materials discovery
Machine learning interatomic potential
Machine learning interatomic potential
Battery cathode/anode materials
Battery cathode/anode materials
My research interest focuses on understanding the structure-property relationship of materials (cathode, anode, electrolyte, etc.) to design novel energy storage materials; atomic structure (crystal structure, stacking structure, coordination structure, volume expansion), electronic structure, charge storage mechanism, ion diffusion, doping effect, defects, interfaces.
Inorganic electrode materials
Li-excess transition metal oxides
Layered/Spinel oxides (NCA, LCO, LMO)
Organic electrode materials
Contorted hexabenzocoronene derivatives (cHBC, F-cHBC, Cl-cHBC)
Co-crystal or solid solution (cHBC/F-cHBC, cHBC/C60)
Covalent triazine framework
Selected Publications:
Electrochemical scissoring of disordered silicon-carbon composites for high-performance lithium storage
Energy Storage Materials, 36, 139-146, 2021Solid solution of semiconducting contorted small molecules for high-performance Li/Na-ion host electrodes
Energy Storage Materials, 36, 123-131, 2021Lithium Accommodation in a Redox‐Active Covalent Triazine Framework for High Areal Capacity and Fast‐Charging Lithium‐Ion Batteries
Advanced Functional Materials, 30(36), 2003761, 2020Pyridinic-to-graphitic conformational change of nitrogen in graphitic carbon nitride by lithium coordination during lithium plating
Energy Storage Materials, 31, 505-514, 2020Excess‐Li Localization Triggers Chemical Irreversibility in Li‐ and Mn‐Rich Layered Oxides
Advanced Materials, 32(34), 2001944, 2020Organic Semiconductor Cocrystal for Highly Conductive Lithium Host Electrode
Advanced Functional Materials, 29(32), 1902888, 2019Oxygen Vacancy Diffusion and Condensation in Lithium‐Ion Battery Cathode Materials
Angewandte Chemie International Edition, 58(31), 10478-10485, 2019Contorted polycyclic aromatic hydrocarbon: promising Li insertion organic anode
Journal of Materials Chemistry A, 6(26), 12589-12597, 2018Capacitive Organic Anode Based on Fluorinated‐Contorted Hexabenzocoronene: Applicable to Lithium‐Ion and Sodium‐Ion Storage Cells
Advanced Science, 5(12), 1801365, 2018Enhancing Interfacial Bonding between Anisotropically Oriented Grains Using a Glue‐Nanofiller for Advanced Li‐Ion Battery Cathode
Advanced Materials, 28(23), 4705-4712, 2016
Battery electrolytes / additives
Battery electrolytes / additives
Biomimetic superoxdie disproportionation catalyst (SODm)
Organogel electrolyte for metal-ion-chelating moiety
Selected Publications:
Malonic-acid-functionalized fullerene enables the interfacial stabilization of Ni-rich cathodes in lithium-ion batteries
Journal of Power Sources, 521, 230923, 2022Biomimetic Superoxide Disproportionation Catalyst for Anti-Aging Lithium–Oxygen Batteries
ACS Nano, 13(8), 9190-9197, 2019A metal-ion-chelating organogel electrolyte for Le Chatelier depression of Mn3+ disproportionation of lithium manganese oxide spinel
Journal of Materials Chemistry A, 6(45), 22483-22488, 2018
Battery binders and separators
Battery binders and separators
Selected Publications:
Hierarchical Chitin Fibers with Aligned Nanofibrillar Architectures: A Nonwoven-Mat Separator for Lithium Metal Batteries
ACS Nano, 11(6), 6114-6121, 2017Significance of ferroelectric polarization in poly (vinylidene difluoride) binder for high-rate Li-ion diffusion
Nano Energy, 32, 255-262, 2017Breathing silicon anodes for durable high-power operations
Scientific Reports, 5:14433, 2015
Two dimensional materials
Two dimensional materials
2D carbon-based materials
2D metal organic framework (MOF)
2D covalent organic framework (COF)
Selected Publications:
Catalyst- and Solvent-Free Synthesis of Chemically Stable Aza-Bridged Bis(phenanthroline) Macrocycle-Linked Covalent Organic Framework
Angewandte Chemie International Edition, accepted, 2021Topochemical Intercalation of Graphitic Carbon Nitride with Alkali Metals in Ethylenediamine
Journal of Physical Chemistry C, 125(18), 9947-9955, 2021Chemically induced transformation of chemical vapour deposition grown bilayer graphene into fluorinated single-layer diamond
Nature Nanotechnology, 15, 59-66, 2020Synthesis of a Copper 1,3,5-Triamino-2,4,6-benzenetriol Metal–Organic Framework
Journal of the American Chemical Society, 142(43), 18346-18354, 2020Partial Oxidation-Induced Electrical Conductivity and Paramagnetism in a Ni(II) Tetraaza[14]annulene-Linked Metal Organic Framework
Journal of the American Chemical Society, 141(42), 16884-16893, 2019Organic Radical-Linked Covalent Triazine Framework with Paramagnetic Behavior
ACS Nano, 13(5), 5251-5258, 2019Porous Two-Dimensional Monolayer Metal–Organic Framework Material and Its Use for the Size-Selective Separation of Nanoparticles
ACS Applied Materials & Interfaces, 9(33), 28107-28116, 2017
Electrocatalysts
Electrocatalysts
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