Seminar & Colloquium
[세미나: 7월 4일(화), 오전 11시 ] Prof. Simuck F. Yuk, United States Military Academy, West Point
Title
Insights into Single-Atom Catalysis from Experiment and Molecular Simulations
Speaker
Prof. Simuck F. Yuk, United States Military Academy, West Point
Education
2010 ~ 2015 PHD IN CHEMICAL & BIOMOLECULAR ENGINEERING, THE OHIO STATE UNIVERSITY
2006 ~ 2010 BS IN CHEMICAL ENGINEERING, PURDUE UNIVERSITY
ACADEMIC POSITIONS
2020 ~ PRESENT ASSISTANT PROFESSOR OF CHEMISTRY, PACIFIC NORTHWEST NATIONAL LABORATORY, RICHLAND, WA, USA
2018 ~ 2020 POSTDOCTORAL RESEARCHER, PACIFIC NORTHWEST NATIONAL LABORATORY, RICHLAND, WA, USA
2015 ~ 2017 POSTDOCTORAL RESEARCHER, OAK RIDGE NATIONAL LABORATORY, OAK RIDGE, TN, USA
2010 ~ 2015 GRADUATE RESEARCHER, OHIO STATE UNIVERSITY, COLUMBUS, OH, USA
2010 ~ 2010 UNDERGRADUATE RESEARCHER, PURDUE UNIVERSITY, WEST LAFAYETTE, IN, USA
2008 ~ 2008 VISITING UNDERGRADUATE RESEARCHER, TOKYO WOMEN’S MEDICAL UNIVERSITY, JAPAN
| Date | Tuesday, July 4th, 2023
| Time | 11:30 ~
| Venue | 33동 223호(동부세미나실)
[Abstract]
Searching for the catalytic reductive transformation of carbon oxides (CO, CO2) into value-added chemicals, has always been of broad interest due to the need to meet global energy demand and to decrease greenhouse gas emission. Single atom catalysts (SACs) are rapidly emerging as a new family of promising catalysts, demonstrating remarkable performance towards hydrogenation, water-gas shift, oxidation, and other industrially relevant reactions. Critical knowledge gaps are synthesis control and stability of SACs, density, and sinter-resistant sites, ultimately understanding how they differ from traditional supported nanoparticles.
In this presentation, we will discuss the detailed reaction mechanisms, including H spillover and CO oxidation, over SACs supported on Fe3O4(001) using density functional theory (DFT) and ab-initio molecular (AIMD) simulations. The structural accuracy of DFT-based models is confirmed by simulating the extended X-ray absorption fine structure (EXAFS) and comparing the theoretical spectra against experimental spectra. A high propensity for oxygen vacancy creation is also seen on the surface of Fe3O4 at experimental reaction conditions. The level of surface hydroxylation on Fe3O4(001) is found to be a key to stabilize the important reaction intermediates to maintain CO2 reduction cycle.
| Host | 안철희 교수 (02-880-5791)