The Computational Chemistry Lab (JJC-Farm) is a part of the Department of Chemical Engineering at the National Taiwan University of Science and Technology (NTUST). Our study aims to better understand the mechanisms of catalytic reactions and design innovative materials for energy storage devices. We are one of the leading groups in computational chemistry and contribute extensively to the materials science. Our applied areas interest are in catalytic conversion of methane, gas capture & storage, gas sensors, and energy storage systems such as lithium-ion (LIB), lithium-Sulphur (Li-S) batteries.
Our paper entitled 'Understanding the formation chemistry of native solid electrolyte interphase over lithium anode and its implications using a LiTFSI/TME-TTE electrolyte and polysulfide additive' was published in J. Mater. Chem. A
Our paper entitled 'Cu2O Facet Controlled Reactivity for Peroxidase-like Activity' was published in Catalysis Science & Technology
Our paper entitled 'Activation of dimethyl carbonate on CeO2 surface: A combined experimental and theoretical study' was published in Surfaces and Interfaces
Our paper entitled 'Role of copper as current collectors in the reductive reactivity of polymers for anode-free lithium metal batteries - Insights from DFT and AIMD studies' was published in Mater. Today Phys.
Our paper entitled 'Insights into the capture mechanism of CO2 by diamine-appended Mg2(dobpdc): a combined DFT and microkinetic modeling study' was published in J. Mater. Chem. C
Our paper entitled 'Size-controlled synthesis of unusual hydrogen-bonded imine-linked covalent organic framework for trypsin immobilization and drug delivery' was published in Polymer
Our paper entitled 'Lewis Acid Probe for Basicity of Sulfide Electrolytes Investigated by 11B Solid-State NMR' was published in JACS Au
Our paper entitled 'Exploiting High-Voltage Stability of Dual-Ion Aqueous Electrolyte Reinforced by Incorporation of Fiberglass into Zwitterionic Hydrogel Electrolyte' was published in Small