DC Field | Value | Language |
---|---|---|
dc.contributor.advisor | Lee, Hyuck-Mo | - |
dc.contributor.advisor | 이혁모 | - |
dc.contributor.author | Kim, Hyun-You | - |
dc.contributor.author | 김현유 | - |
dc.date.accessioned | 2011-12-15 | - |
dc.date.available | 2011-12-15 | - |
dc.date.issued | 2009 | - |
dc.identifier.uri | http://library.kaist.ac.kr/search/detail/view.do?bibCtrlNo=327752&flag=dissertation | - |
dc.identifier.uri | http://hdl.handle.net/10203/49723 | - |
dc.description | 학위논문(박사) - 한국과학기술원 : 신소재공학과, 2009. 8., [ ix, 204 p. ] | - |
dc.description.abstract | “Trial and Error” the traditional experimental synthesis and subsequent analysis of catalysts has been a widely applied strateagy in designing new heterogeneous catalysts. In this thesis, I use a computational approach, as a substitute of erroneous and time consuming experimental method, to study several interesting and most hot topics in the field of heterogeneous catalyst. Computational approach allows us to separately study a complex reaction pathway and to analyze the effect of a structure, composition, and a dimension of a catalyst. On account of such benefits of computational method, I set an object of this study to “Catalyst activation by designed reaction center.” In Chaper 1, the combined computational method of a molecular dynamics, the modified basin-hopping Monte Carlo simulation, and the Density Functional Theory is applied to study an Ag-Pd bimetallic nano cluster. The temperature dependent structural evolution, the surface catalytic reaction, and the structure dependent catalytic activity of nano clusters are discussed. I show that a small Ag-Pd bimetallic nano cluster can be a robust catalyst for CO oxidation. Solute element acted not only a reaction modifier but also a structural stabilizer. In Chapter 2 and 3, I expand the scope of the study to metal oxide catalysts. In Chapter 2, doped metal oxides are suggested as a new kind of oxidation catalyst. The modified catalytic activity of V, Cr, Mo, W, or Mn doped $TiO_2$ catalyst is tested via CO oxidation. I propose the vacancy formation energy as a reaction descriptor. In Chapter 3, the reaction mechanism of methanol dehydrogenation catalyzed by $TiO_2$ supported VOx, MoOx, and CrOx catalysts is analyzed. The location of the reactive surface oxygen species is studied by a state-of-art Density Functional Theory. | eng |
dc.language | eng | - |
dc.publisher | 한국과학기술원 | - |
dc.subject | Catalyst | - |
dc.subject | Nanoparticle | - |
dc.subject | Metal oxide | - |
dc.subject | Density Functional Theory | - |
dc.subject | Molecular Dynamics | - |
dc.subject | 나노촉매 | - |
dc.subject | 나노입자 | - |
dc.subject | 금속산화물 | - |
dc.subject | 전자밀도함수이론 | - |
dc.subject | 분자동역학 | - |
dc.title | Computational design of bimetallic nano catalyst and metal oxide catalysts | - |
dc.title.alternative | 전산모사를 이용한 이원계금속 및 금속산화물 나노촉매의 설계 : 전자밀도함수이론 및 분자동역학연구 | - |
dc.type | Thesis(Ph.D) | - |
dc.identifier.CNRN | 327752/325007 | - |
dc.description.department | 한국과학기술원 : 신소재공학과, | - |
dc.identifier.uid | 020055045 | - |
dc.contributor.localauthor | Kim, Hyun-You | - |
dc.contributor.localauthor | 김현유 | - |
dc.title.subtitle | density functional theory and molecular dynamics studies | - |
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