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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.  


  • 2022.09.05

Our paper entitled 'Unraveling the effects of P and S doping over g-C3N4 in strengthening Lewis basicity for CO2/glycerol conversion: A theoretical and experimental study' was published in Carbon

  • 2022.08.13

Our paper entitled 'The remarkable performance of a single iridium atom supported on hematite for methane activation: a density functional theory study' was published in RSC Adv.

  • 2022.07.28

Our paper entitled 'Boron-Doped Graphene Quantum Dots Anchored to Carbon Nanotubes as Noble Metal-Free Electrocatalysts of Uric Acid for a Wearable Sweat Sensor' was published in ACS Appl. Nano Mater.

  • 2022.09.13

Our paper entitled 'Theoretical Insights on Alleviating Lattice-Oxygen Evolution by Sulfur Substitution in Li1.2Ni0.6Mn0.2O2 Cathode Material' was published in Npj Comput. Mater.

  • 2022.09.23

Our paper entitled 'First-Principles Study on Selenium-doped Li10GeP2S12 Solid Electrolyte: Effects of doping on Moisture Stability and Li-ion Transport Properties' was published in Mater. Today Chem.

  • 2022.12.20

Our paper entitled 'Density functional theory study on sensing properties of g-C3N4 sheet to atmospheric gasses: Role of zigzag and armchair edges' was published in J. Chin. Chem. Soc.

  • 2022.07.06

Our paper entitled 'Exploring the air stability of all-inorganic halide perovskites in the presence of photogenerated electrons by DFT and AIMD studies' was published in Sustainable Energy Fuels

  • 2022.05.26

Our paper entitled 'Theoretical investigation of CO2 conversion on corrugated g-C3N4 Surface decorated by single-atom of Fe, Co, and Pd' was published in Molecular Catalysis

  • 2022.05.24

Our paper entitled 'Selective oxidation of benzene by an iron oxide carbonaceous nanocatalyst prepared from iron perchlorate salts and hydrogen peroxide in benzene and acetonitrile' was published in Molecular Catalysis.

  • 2022.05.13

Our paper entitled 'Prediction of SEI Formation in All-Solid-State Batteries: Computational Insights from PCL-based Polymer Electrolyte Decomposition on Lithium-Metal' was published in Batteries & Supercaps

  • 2022.04.05

Our paper entitled 'Molecular Bending: An Important Factor Affecting the Packing of Self-Assembled Monolayers of Triptycene-Based Molecular Rods on a (111) Gold Surface' was published in J. Phys. Chem. C.

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