Please use this identifier to cite or link to this item: http://scholarbank.nus.edu.sg/handle/10635/134416
Title: NOVEL CHEMISTRY AND PHYSICS IN LOW DIMENSIONAL SYSTEMS FROM FIRST PRINCIPLES
Authors: XI YONGJIE
Keywords: First principles calculation, density functional theory, heterogeneous catalysis, CO oxidation reaction, hydrogenation reaction, molecular electronic
Issue Date: 3-Mar-2016
Source: XI YONGJIE (2016-03-03). NOVEL CHEMISTRY AND PHYSICS IN LOW DIMENSIONAL SYSTEMS FROM FIRST PRINCIPLES. ScholarBank@NUS Repository.
Abstract: Using first principles modeling and simulation, we demonstrate unique and intriguing electronic properties of a set of two/one dimensional (2D/1D) systems, and their applications. We show that the catalytic activity of graphene can be greatly enhanced by doping the underlying metal substrate. Our proposal avoids direct treatment of graphene that hinders its industry applications, therefore offers promising opportunities for graphene catalysis. We suggest for the first time that the Pt induced 1D nanowires on Ge surface can be excellent catalysts, paving the way for a family of novel 1D catalysts. Based on steady-state density functional theory, we study the spin-dependent transport properties of an interesting type of 1D molecular junctions consisting of two carbon nanotubes (CNTs) and nickelocene molecules. The junction can be used as a high-performance spin filter with some unique properties. In the thesis, we also discuss the applications of 2D monolayer MnO2 and WO3/MoO3 surfaces.
URI: http://scholarbank.nus.edu.sg/handle/10635/134416
Appears in Collections:Ph.D Theses (Open)

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