Research
Research
Embedded Files
Overview
Our research spans the areas described below, employing quantum mechanics-based first principles methods, including Density Functional Theory (DFT) and Ab Initio Molecular Dynamics (AIMD), together with Machine Learning. We actively collaborate with industrial partners, national research institutes, and academic research groups to connect fundamental computational insights with practical challenges in catalysis and materials science.
Heterogeneous Catalysis for CO₂ and CH₄ Conversion
Heterogeneous Catalysis for CO₂ and CH₄ Conversion
Heterogeneous catalyst design focuses on the efficient conversion of CO₂, CO, and CH₄ into value-added chemicals and fuels.
Surface reaction mechanisms and key catalytic sites are investigated using DFT, Microkinetic Modeling, and Machine Learning.
Computational catalyst screening is integrated with experimental validation to identify promising catalytic materials with enhanced performance.
Atomic-scale insights gained from these studies provide fundamental design principles for the development of carbon process catalysts.
Electrocatalysis for Energy Devices and Solid–Liquid Interfaces
Electrocatalysis for Energy Devices and Solid–Liquid Interfaces
Electrocatalytic reactions, including water electrolysis, oxygen reduction, and hydrogen evolution, are investigated at solid–liquid interfaces where catalyst surfaces interact dynamically with electrolytes and reaction intermediates.
Particular attention is given to how surface structures, electrochemical double layers, interfacial electric fields, and adsorbate interactions govern catalytic activity and selectivity.
DFT, AIMD, and Machine Learning simulations are employed to describe these complex electrochemical environments at the atomic scale.
These atomic-level insights provide design principles for understanding and improving electrocatalytic interfaces in energy conversion devices.
Surfaces and Interfaces of Electronic Devices
Surfaces and Interfaces of Electronic Devices
Surfaces and interfaces of electronic materials are investigated to understand their influence on the performance and reliability of electronic devices, including ceramic capacitors.
Particular emphasis is placed on surface terminations, defects, chemical environments, and interfacial interactions in functional oxide materials such as tetragonal BaTiO₃.
DFT and AIMD simulations are employed to reveal atomic-scale surface structures and their interactions with water, solvents, and other chemical species.
These insights provide directions for controlling material interfaces and improving the performance and reliability of next-generation electronic devices.
Page updated
Google Sites
Report abuse