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Our laboratory uses advanced computational tools and data-driven methods to tackle scientific challenges hindering progress toward a sustainable, decarbonized future. Our research places special attention on the production and utilization of hydrogen and ammonia via catalysis and combustion technologies. We are also interested in designing novel materials for energy conversion and storage devices, such as fuel cells and batteries.
저희 연구실은 첨단 전산 및 데이터 기반 방법들을 사용하여 지속 가능하고 탈탄소화된 미래를 향해 나아가는데 걸림돌이 되는 과학적인 문제들을 해결합니다. 저희는 특히 촉매와 연소 기술들을 통해 수소와 암모니아를 생산하고 활용하는 데 관심이 있습니다. 또한 연료 전지와 배터리와 같은 에너지 변환 및 저장 장치용 신소재 설계 연구를 수행하고 있습니다.
heterogeneous catalysis for sustainable energy
heterogeneous catalysis for sustainable energy
Heterogeneous catalysis, such as thermal-, electro-, photo-, plasma-catalysis, plays a central role in sustainable energy applications. Our work focuses on reactions ranging from transformation to value-added chemicals and fuels, water splitting, CO2 reduction, etc. We use computational methods to study structure-reactivity/selectivity relationships, reaction mechanism, kinetics, active site determination, catalytic materials design, and reactor optimization.
gas-phase chemistry for sustainable combustion and pyrolysis
gas-phase chemistry for sustainable combustion and pyrolysis
Gas-phase complex reaction systems, such as combustion and pyrolysis, involve thousands of chemical reactions and generate hundreds to thousands of species and radicals. Advances in computational chemistry can make it possible to understand fundamental fuel chemistry and calculate accurate thermochemical parameters and rate constants. These can be used in combination with computational fluid dynamics to design a cleaner, more efficient combustion and pyrolysis technologies.
materials design for energy conversion and storage devices
materials design for energy conversion and storage devices
Designing advanced materials for energy-related applications, such as fuel cells and batteries, plays a pivotal role in establishing a sustainable energy economy. Historically, material design has largely relied on a "trial-and-error" manner. However, with the continuous improvement of the predictive capabilities of computational chemistry, a new paradigm has emerged to accelerate materials design. In this new paradigm, the desired property is specified first, and computational simulation predicts entirely new and synthesizable materials with the targeted property. Subsequently, these materials are validated by experiment.
multi-scale modeling FOR ENERGY APPLICATIONS
multi-scale modeling FOR ENERGY APPLICATIONS
The macroscopic behaviors observed in reactive systems, such as combustors, reactors, and electrochemical cells, are fundamentally grounded in the molecular scale. A first-principles multi-scale modeling is a powerful approach to integrate and connect phenomena occurring at different scales within a reactive system. We develop and use a multi-scale framework to describe physical and chemical behavior under realistic conditions, which can be utilized to optimize energy applications.
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