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 'New Insights into the N–S Bond Formation of a Sulfurized-Polyacrylonitrile Cathode Material for Lithium-Sulfur Batteries' was published in ACS Appl. Mater. Interfaces
Our paper entitled 'A first-principles study on double-sided decorated boron–nitrogen co-doped graphene by vanadium for enhanced low-temperature reversible hydrogen storage' was published in Sustain. Energy Fuels
Our paper entitled 'A computational study of CO oxidation on IrO2 (1 1 0) surface' was published in Applied Surface Science
Our paper entitled 'Fluorescence turn-off mechanism of norbornene derived homopolymer – an Al colorimetric and fluorescent chemosensor' was published in Materials Advances
Our paper entitled 'Combined Density Functional Theory and Microkinetics Study to Predict Optimum Operating Conditions of Si(100) Surface Carbonization by Acetylene for High Power Devices' was published in J. Phys. Chem. Lett.
Our paper entitled 'The investigation of methane storage at the Ni-MOF-74 material: a periodic DFT calculation was published in Phys. Chem. Chem. Phys.