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  • 09월 01일 18시 이후 : 초록수정 불가능, 일정확인 및 검색만 가능

제118회 대한화학회 학술발표회, 총회 및 기기전시회 안내 Oxygen reduction reaction on the grain boundary between 1T and 2H phase of monolayer MoS2: first-principle calculations for photo-catalytic mechanism process using Real-time time dependent density functional theory [우수포스터상]

2016년 9월 1일 11시 14분 50초
PHYS.P-436 이곳을 클릭하시면 발표코드에 대한 설명을 보실 수 있습니다.
10월 13일 (목요일) 11:00~12:30
저자 및
최민, 임진오1,*, 장현주2,*
UNIST 화학과, Korea
1한국화학연구원 화학시뮬레이션센터, Korea
2한국화학연구원 화학소재연구단, Korea
Monolayer MoS2, a two-dimensional transition metal dichalcogenide (TMD) structure material, has been intensively investigated, because of its photovoltaic and photo-catalytic features. It is well-known that monolayer MoS2 has two different phases, 2H and 1T. The 2H phase of MoS2 is a semiconductor with direct band gap about 2.4 eV, and 1T phase of MoS2 has meta-stable metallic phase1. Recently, it was shown that heterostructure containing both 2H and 1T phases can be formed and its microscopic structure is controllable via phase transition2. Such a heterostructure of MoS2 is expected to be utilized in various applications3. We investigated electron dynamics of heterostructure of MoS2, especially focused on the excited electrons from the 2H phase region. The excited electrons transfer to the 1H phase region, and were accumulated in there. This phenomena can be utilized for the oxygen reduction reaction (ORR) catalyst material. For the ORR mechanism, the oxygen molecule should be adsorbed on the catalytic active site easily and the 2 or 4 electrons can be transferred from the active site to the oxygen molecule4. In this study, we have investigated the electron dynamics of the excited-electrons from the 2H phase region and the free energy profile and oxygen adsorption barrier for the ORR catalyst. The electron dynamics was calculated by real-time time dependence density functional theory (rt-TDDFT) developed in our group, and we suggest the new low-dimensional ORR photo-catalyst using the excited-electron in 2H phase MoS2.