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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.  

NEWS !

  • 2025.07.05

Our paper entitled 'Automated phase diagram construction for multi-component electrolytes in Li-metal batteries using combined DFT and COSMO-RS approaches' was published in Electrochimica Acta

  • 2025.06.16

Our paper entitled 'Multifunctional Zwitterionic Self-Healing Polymer Electrolytes for Anode-Free Lithium-Metal Batteries: a Computational Perspective' was published in Small

  • 2025.06.16

Our paper entitled 'Radical chain reaction of methyltrichlorosilane with hydrogen and its role in chemical vapor deposition of stoichiometric SiC films' was published in Chemical Engineering Journal Advances

  • 2025.05.15

Our paper entitled 'Exploring the synergistic effects of CO2 in N2 gliding arc plasma for enhanced green ammonia synthesis' was published in Fuel

  • 2025.05.15

Our paper entitled 'Combined machine learning and computational protocols to predict electrolyte behavior and SEI formation in Li-metal batteries' was published in Chemical Engineering Journal

  • 2025.05.15

Our paper entitled 'Tunable CO2 capture in N-ethylethylenediamine functionalized Mg2-MOF-74: unraveling the role of diamine basicity in reactivity and adsorption capacity' was published in Chemical Engineering Journal

  • 2025.05.13

Our paper entitled 'Mn and Br co-substitution CsPbI3 perovskite quantum dots used for white light-emitting diodes' was published in Journal of the Taiwan Institute of Chemical Engineers

  • 2025.05.13

Our paper entitled 'Intrinsically-ductile argyrodite solid electrolytes to improve the performance of all-solid-state lithium batteries' was published in Chemical Engineering Journal

  • 2025.05.13

Our paper entitled 'Enhancing Anode-Free Battery Performance with Self-Healing Single-Ion Conducting PAMPS-co-PBA Copolymer Interfaces' was published in ACS Applied Polymer Materials

  • 2025.03.17

Our paper entitled 'Reactivity of Carbonyl-Containing Solid Polymer Electrolytes in Lithium–Metal Batteries from First-Principles Molecular Dynamics' was published in ACS Applied Polymer Materials

  • 2025.03.12

Our paper entitled 'Electronic structure engineering of nickel single-atom catalyst by phosphorous for efficient electrocatalytic CO2 reduction reaction in a proton-rich microenvironment' was published in Chemical Engineering Journal

  • 2025.03.12

Our paper entitled 'Radical chain reaction of methyltrichlorosilane with hydrogen and its role in chemical vapor deposition of stoichiometric SiC films' was published in Chemical Engineering Journal Advances

  • 2025.02.15

Our paper entitled 'Role of Surface Li Vacancies on the Moisture Stability of Li10SiP2S12 Solid Electrolyte: Insights from First-Principles Calculations' was published in Future Batteries

  • 2025.02.01

Our paper entitled 'Unveiling multi-component hybrid organic-inorganic SEI formation in gel polymer electrolytes: A computational study' was published in Electrochimica Acta

  • 2024.12.11

Our paper entitled 'Electrochemical formation of bis(fluorosulfonyl)imide-derived solid-electrolyte interphase at Li-metal potential' was published in Nature Chemistry

  • 2024.12.02

Our paper entitled 'Enhancing optical absorbance and accelerating rotational speed in molecular motors through oriented external electric fields' was published in The Journal of Chemical Physics

  • 2024.10.25

Our paper entitled 'Exploring complete catalytic cycle of methane oxidation to methanol on Cu2O2 stabilized within MIL-53(Al) framework: A combined DFT and microkinetic study' was published in Materials Today Catalysis

  • 2024.09.21

Our paper entitled 'First-Principles Molecular Dynamics Study on Reductive Stability of High Concentration Electrolyte on Zn doped Cu Current Collector Surface' was published in CHEMNANOMAT

  • 2024.09.20

Our paper entitled 'Assessing Ni2(dobpdc) Anchoring for Mitigating Lithium Polysulfide Dissolution in Lithium–Sulfur Batteries' was published in J. Phys. Chem. C

  • 2024.09.11

Our paper entitled 'Multifunctional Fluorinated Phosphonate-based Localized High Concentration Electrolytes for Safer and High-performance Lithium-based Batteries' was published in Energy Storage Mater.

  • 2024.09.05

Our paper entitled 'Unraveling the catalytic performance of RuO2(1 1 0) for highly-selective ethylene production from methane at low temperature: Insights from first-principles and microkinetic simulations' was published in Journal of Colloid and Interface Science

  • 2024.08.27

Our paper entitled 'Bismuth oxyiodide as a highly efficient room temperature NOx gas sensor: Role of surface orientations on sensing performance' was published in Mater. Today Phys.

  • 2024.05.28

Our paper entitled 'Rational Electrolytes Design for Li-Metal Batteries Operated Under Extreme Conditions: A Combined DFT, COSMO-RS, and Machine Learning Study' was published in J. Mater. Chem. A

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