First-principles simulations on the interfacial interactions : from method development to applications = 계면 상의 상호작용에 대한 제일원리 기반 시뮬레이션 : 방법론 개발과 실제 시스템으로의 응용 from method development to applications

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dc.contributor.advisorKim, Hyungjun-
dc.contributor.advisor김형준-
dc.contributor.authorKim, Minho-
dc.date.accessioned2019-08-25T02:50:14Z-
dc.date.available2019-08-25T02:50:14Z-
dc.date.issued2019-
dc.identifier.urihttp://library.kaist.ac.kr/search/detail/view.do?bibCtrlNo=842461&flag=dissertationen_US
dc.identifier.urihttp://hdl.handle.net/10203/265456-
dc.description학위논문(박사) - 한국과학기술원 : 화학과, 2019.2,[xi, 146 p. :]-
dc.description.abstractPhysical and electronic interaction at interface of materials grants an opportunity to explore a unique chemical pathway owing to its structural anisotropy and high surface energy. Thus, an efficient and reliable first-principles simulation must be provided for both in silico understanding and a priori prediction of interfacial interaction. In that sense, density functional theory (DFT) provides us with plausible (semi)local approximation for explaining electronic structure of materials yet still lacks an accurate description of interaction occurring at interfaces, especially van der Waals interaction. In this thesis, we suggest a van der Waals correction method for the DFT that can accurately describe interfacial interaction of diverse systems. In addition, we discuss different electrocatalytic selectivity and acitivity that are attributed to the interfacial interaction with 2D materials based on the DFT simulations.-
dc.languageeng-
dc.publisher한국과학기술원-
dc.subjectDensity functional theory▼avan der Waals interaction▼a2D layered materials▼aelectrochemical catalyst-
dc.subject밀도 범함수 이론▼a반 데르 발스 상호작용▼a2차원 층상 소재▼a전기화학 촉매-
dc.titleFirst-principles simulations on the interfacial interactions : from method development to applications = 계면 상의 상호작용에 대한 제일원리 기반 시뮬레이션 : 방법론 개발과 실제 시스템으로의 응용-
dc.title.alternativefrom method development to applications-
dc.typeThesis(Ph.D)-
dc.identifier.CNRN325007-
dc.description.department한국과학기술원 :화학과,-
dc.contributor.alternativeauthor김민호-
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