| 학회 | 한국재료학회 |
| 학술대회 | 2019년 가을 (10/30 ~ 11/01, 삼척 쏠비치 호텔&리조트) |
| 권호 | 25권 2호 |
| 발표분야 | E. 환경/센서 재료 분과 |
| 제목 | Theoretical Investigation of the Catalytic Activity of Goethite (α-FeOOH) for the Electrochemical Water Oxidation |
| 초록 | To enjoy the strong cost competitiveness of the iron, the poor catalytic property of the iron based electrocatalysts, particularly its low current density should be enhanced. According to several studies, it is known that certain phase, iron oxyhydroxide, can have much higher current density than existing iron-based electrocatalysts. Especially, iron oxihydroxide (FeOOH) belongs to thermodynamically stable form among iron oxides and presented to have enhanced catalytic property by experiments. Though, there are not enough theoretical investigations on its catalytic activity. Herein, we investigate the water oxidation mechanism on the Iron oxyhydroxide (FeOOH) electrocatalysts using first-principles calculations based on Density Functional Theory. With calculations of relative surface stabilities and adsorbate coverages, the most stable low-index surfaces of FeOOH will be determined. Next, with the determined FeOOH surfaces, we will compare the theoretical overpotentials achieved by calculating each oxygen evolution reaction steps. For each step, the magnetic state will be checked for the explanation of oxygen evolution reaction process. Furthermore, impacts of the various dopants such as Mn, Ni, Co will be also investigated. With the calculation using hybrid functional, the electronic structure of the iron oxyhydroxide, with and without dopants, will be obtained and it will give the explanation of different OER catalytic activity shown by iron oxyhydroxide with different dopants. For the strict verification of the calculation data, experiment results of the bare and doped FeOOH will be also presented. All the alpha FeOOH samples are synthesized with electrodeposition method and their electrocatalytic properties will be evaluated. With the comparison of calculation and experiment data, it is expected to figure out how the dopants affect bulk properties, reaction at the surface of the FeOOH and eventually influence the electrocatalytic properties |
| 저자 | 이태형, 장호원 |
| 소속 | 서울대 |
| 키워드 | Water Oxidation; First Principles Calculations |
