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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Physical 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.
Advisors
Kim, Hyungjunresearcher김형준researcher
Description
한국과학기술원 :화학과,
Publisher
한국과학기술원
Issue Date
2019
Identifier
325007
Language
eng
Description

학위논문(박사) - 한국과학기술원 : 화학과, 2019.2,[xi, 146 p. :]

Keywords

Density functional theory▼avan der Waals interaction▼a2D layered materials▼aelectrochemical catalyst; 밀도 범함수 이론▼a반 데르 발스 상호작용▼a2차원 층상 소재▼a전기화학 촉매

URI
http://hdl.handle.net/10203/265456
Link
http://library.kaist.ac.kr/search/detail/view.do?bibCtrlNo=842461&flag=dissertation
Appears in Collection
CH-Theses_Ph.D.(박사논문)
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