Bulletin of the American Physical Society
2023 APS March Meeting
Volume 68, Number 3
Las Vegas, Nevada (March 5-10)
Virtual (March 20-22); Time Zone: Pacific Time
Session N00: Poster Session II (11am-2pm PST)
11:00 AM,
Wednesday, March 8, 2023
Room: Exhibit Hall (Forum Ballroom)
Sponsoring
Unit:
APS
Abstract: N00.00384 : Computational research of Electrocatalytic methane oxidation on α-Fe2O3 study by density functional theory
Presenter:
Yongkyu Lee
(Seoul National University)
Authors:
Yongkyu Lee
(Seoul National University)
Seung Jae Kwak
(Seoul National University)
Won Bo Lee
(Seoul National University)
Iron oxide is promising catalysts of methane oxidation, and It is also known water splitting electro catalyst meterial. Because not enough research has been done on this, It is worthy to investigate its computational feature for future application.
In this research, we apply DFT+U(Density Functional Theory plus Hubbard U) and NEB(Nudeged Elastic Band) method to verify electrochemical mechanism of methane to higher order alchols on Fe catalysts, thorough iron oxide-zirconia as a medium. There are some different type of surface structure we investigate on, where we use implicit solvation models properly assimilate electrocatalytic environment. Through this series of studies, we propose a feasible mechanism and its feature affected by its reaction envirnoment.
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