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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 !

  • 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

  • 2024.05.16

Our paper entitled 'Small iridium clusters supported on TiO2 as catalysts for intensifying low-temperature methane activation and reforming' was published in Chem. Eng. J.

  • 2024.04.08

Our paper entitled 'Unveiling dendrite-suppressing potential of alkali metal-based alloys in lithium metal batteries' was published in J. Energy Storage

  • 2024.03.08

Our paper entitled 'Initial SEI formation in LiBOB-, LiDFOB- and LiBF4-containing PEO electrolytes' was published in J. Mater. Chem. A

  • 2023.12.27

Our paper entitled 'The use of multicomponent reactions in the development of bis-boronic acids for the detection of β-sialic acid' was published in Org. Biomol. Chem.

  • 2023.12.22

Our paper entitled 'Understanding the formation chemistry of native solid electrolyte interphase over lithium anode and its implications using a LiTFSI/TME-TTE electrolyte and polysulfide additive' was published in J. Mater. Chem. A

  • 2023.11.27

Our paper entitled 'Cu2O Facet Controlled Reactivity for Peroxidase-like Activity' was published in Catalysis Science & Technology

  • 2023.11.05

Our paper entitled 'Activation of dimethyl carbonate on CeO2 surface: A combined experimental and theoretical study' was published in Surfaces and Interfaces

  • 2023.10.07

Our paper entitled 'Role of copper as current collectors in the reductive reactivity of polymers for anode-free lithium metal batteries - Insights from DFT and AIMD studies' was published in Mater. Today Phys.

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