Kaito Takahashi

Theoretical Reaction Dynamics Lab

Research on Alcohol

2023 Summer

In the theoretical reaction dynamics lab, we are interested in using theoretical methods such as quantum chemistry and quantum dynamics simulation methods to understand fundamental yet interesting characteristics of reactions occuring in the gas phase and at interfaces. The recent direction of research is understanding key electronic structure quantities to understand carbon-carbon coupling on interfaces for CO2 reduction reaction.

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Recent Publications

  • Controlling C–C coupling reactivity through pore shape engineering of B-doped graphyne family
  • “Origin of strong CO binding and low C-C coupling barrier for ethanol synthesis on non-metal doped graphyne: Bond order conservation and flexible orbital hybridization
  • Synergic Cooperation of Ni, Mn and N-vacancy in Graphitic Carbon Nitride Sheets for Boosting Carbon Dioxide Electrochemical Reduction to Ethanol
  • Understanding the interaction between transition metal doping and ligand atoms of ZnS and ZnO monolayers to promote CO2 reduction reaction
  • Vibrational Spectrum of a 1D Oscillator: The Quantum, the Wigner, and the Classical Ways
  • PEG-stabilized coaxial stacking of two-dimensional covalent organic frameworks for enhanced photocatalytic hydrogen evolution
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