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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.  


  • 2023.04.14

Our paper entitled 'Role of surface terminations in the chemical stability of CH3NH3PbI3 perovskite in combined light, H2O, and O2 environments: DFT/AIMD calculations and experimental validation' was published in Mater. Today Adv.

  • 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.

  • 2023.03.06

Our paper entitled 'Characterizing the Impact of Mg-Doped Li Metal Anode and Excess Electrons on High Concentration Electrolyte Interfacial Stability: A Theoretical Study' was published in ACS Appl. Energy Mater.

  • 2022.11.26

Our paper entitled 'Enhancing the stability of the polymeric Lewis-base-assisted dual-phase 3D CsPbBr3–Cs4PbBr6 perovskite by molecular engineering and self-passivation' was published in J. Mater. Chem. C.

  • 2023.02.07

Our paper entitled 'Mechanistic insights for electroreduction of CO2 on pristine monoclinic α-Bi2O3 (120) surface' was published in Molecular Catalysis

  • 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.

  • 2022.09.05

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.

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