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Investigation of atomic-scale behavior of acidic aqueous solution and 2D materials using the Ab-initio molecular dynamics

Title
Investigation of atomic-scale behavior of acidic aqueous solution and 2D materials using the Ab-initio molecular dynamics
Translated Title
제일원리 분자동역학을 이용한 산성 수용액 및 2D 물질에서의 원자 단위 거동에 대한 연구
Authors
Yeruem Park
DGIST Authors
Park, Yeruem; Kang, JoongooJang, Yun Hee
Advisor(s)
장윤희
Co-Advisor(s)
Joongoo Kang
Issue Date
2019
Available Date
2019-10-03
Degree Date
2019-02
Type
Thesis
Table Of Contents
Abstract ---i List of contents ---ii List of tables ---iii List of figures ---iii I. Introduction ---1 II. Theory ---4 1. Density Functional Theory ---4 2. Plane wave basis set and pseudopotential ---5 3. Born-Oppenheimer approximation ---6 4. Radial Distribution Function ---7 Topic 1. Hydrogen Dissociation Reaction in acidic aqueous solution ---9 1. Atomic-scale reaction in the aqueous solution ---9 2. Methods ---10 3. Results and discussion ---12 Topic 2. Following a part of the conversion reaction of 2D material ---17 1. MoS2-to-Mo2C conversion mechanism ---17 2. Methods ---18 3. Results and discussion ---19 Topic 3. Proof of sputtering mechanism of untreated wet cells covered by a layer of graphene ---23 1. Role of graphene proven in computational chemistry ---23 2. Methods ---26 3. Results and discussion ---26 III. Summary ---30 Appendix: Input files of VASP ---31 References ---37 요약문 ---42
URI
http://dgist.dcollection.net/common/orgView/200000171517
http://hdl.handle.net/20.500.11750/10722
DOI
10.22677/thesis.200000171517
Degree
MASTER
Department
Energy Science&Engineering
University
DGIST
Related Researcher
  • Author Kang, Joongoo Computational Materials Theory Group
  • Research Interests Computational Materials Science & Materials Design; Nanomaterials for Energy Applications; Theoretical Condensed Matter Physics
Files:
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Collection:
Department of Emerging Materials ScienceThesesMaster


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