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Rory Harrington 건국대학교 동물자원연구센터 1993 국제 심포지움 Vol.- No.4
사슴과는 다양한 우제목의 한 집단이며, 이들은 두개의 독특한 진화 혈통으로 갈라져 왔다. 이러한 별개의 두 혈통의 생물학은 뚜렷한 차이를 보이며, 그들이 습득해 온 각기 다른 적응 양식을 반영시켜 준다. 사슴의 다양성과 자원으로서의 잠재력을 효율적으로 이용키 우해 이러한 각기 다른 양식을 인식함으로써 관리 및 보존 전략의 향상을 도모할 수 있는 것이다.
Theoretical Investigation of HER Mechanism Using Density Functional and Ab Initio Calculations
Ma Rory,Hong Kiryong 대한화학회 2021 Bulletin of the Korean Chemical Society Vol.42 No.10
The quantum calculation gives the insight of reaction mechanism in chemistry. In this work, we predict hydrogen evolution reaction (HER) mechanism in Ni(abt)2 (abt = 2-aminobenzenethiolate) catalyst. Using density functional theory (DFT) and coupled-cluster singles, doubles and perturbative triples (CCSD(T)) methods, we demonstrate the potential energy surface (PES) for the HER reaction result with two intermediate states (IM) and transition states (TS). Our result shows that the hydrogen atoms are migrated to Ni atom one by one from each of two amino groups. It indicates that the HER reaction in Ni(abt)2 occurs following the ligand-assisted metal-centered H2 production. Finally, two hydrogen atoms are merged in Ni atom site which generates hydrogen molecule. This would be meaningful prediction to understand the role of metal catalyst in HER reaction pathway.
Ma Rory,Hong Kiryong,Kim Yujin,Lee Jae Hyuk,Kim Tae Kyu 대한화학회 2021 Bulletin of the Korean Chemical Society Vol.42 No.10
Ru L3-edge time-resolved X-ray absorption spectroscopy (TR-XAS) was applied to unravel photo-induced excited state dynamics of solvated [Ru(m-bpy)3] 2+ (m-bpy = 6-methyl-2,20 -bipyridine) complex. The Ru L3-edge probes 2p core-level transitions, enabling to monitor the electronic structure of excited 3 dd state. TR-XAS and time-dependent density functional theory were utilized to directly visualize the charge density of 3 dd state around the Ru atom during the relaxation cascade of [Ru(m-bpy)3] 2+ complex. The formation of 3 dd state is attributed to the reduced effective ligand field strength, which was derived from the TR-XAS of 3 dd state at 100 ps. These results highlight the role of ligand-field 3 dd state in the photoinduced relaxation dynamics of [Ru(m-bpy)3] 2+ complex.