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Our research encompasses heterogeneous catalysis, functional material synthesis, and technologies enabling power generation and value-added chemical manufacturing.
Our research encompasses heterogeneous catalysis, functional material synthesis, and technologies enabling power generation and value-added chemical manufacturing.
Our group employs state-of-the-art molecular modeling and simulation techniques, including Density Functional Theory (DFT) and molecular dynamics (MD). These modeling tools are unique because they provide insights into the thermodynamic and kinetic behaviors observed in the macroscopic world. Scientifically, molecular-level modeling plays a crucial role in screening a wide range of material structure and composition space, accelerating the discovery and optimization of materials for synthesis and applications.Â
Our group employs state-of-the-art molecular modeling and simulation techniques, including Density Functional Theory (DFT) and molecular dynamics (MD). These modeling tools are unique because they provide insights into the thermodynamic and kinetic behaviors observed in the macroscopic world. Scientifically, molecular-level modeling plays a crucial role in screening a wide range of material structure and composition space, accelerating the discovery and optimization of materials for synthesis and applications.Â
Current research focuses on the following areas:
Current research focuses on the following areas:
Density Functional Theory and microkinetic modeling to understand molecular mechanisms in catalytic processes
Modeling thermodynamic and kinetic properties to aid in the synthesis of functional materials (e.g., perovskites, hexagonal boron nitrides, icosahedral boron-rich compounds, ...)
Developing and applying machine learning interatomic potentials for catalysis and materials simulations
Electrochemical modeling of charge carrier mobility and transportation in solid-oxide electrochemical systems
Highlights of recent research
Highlights of recent research
Conversions of CO2 into Light Olefins on Fe catalysts (Funding source: DOE)
Conversions of CO2 into Light Olefins on Fe catalysts (Funding source: DOE)
Icosahedral boron-rich compound for high-energy device applications (Funding source: DOE)
Icosahedral boron-rich compound for high-energy device applications (Funding source: DOE)
Past research projects
Theory and model development for high-quality crystal formation (Jason Xu, Collaborator: James Edgar)
Prediction and modeling of catalytic materials for alternative sustainable NH3 synthesis (Gary Huang)
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