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.  


  • 2020.10.14

Our paper entitled 'Elucidating the Improved Electrolyte Stability with Novel Benzimidazole Salt on the Li Anode Surface: Insights into Interfacial Reactions' was published in Journal of Physical Chemistry C

  • 2020.10.12

Our paper entitled 'Theoretical Study on the Interaction of Iodide Electrolyte/Organic Dye with the TiO2 Surface in Dye-Sensitized Solar Cells' was published in Phys. Chem. Chem. Phys.

  • 2021.03.22

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

  • 2021.03.06

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

  • 2021.02.15

Our paper entitled 'A computational study of CO oxidation on IrO2 (1 1 0) surface' was published in Applied Surface Science