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
- Alternative Title
- 제일원리 분자동역학을 이용한 산성 수용액 및 2D 물질에서의 원자 단위 거동에 대한 연구
- Author(s)
- Yeruem Park
- DGIST Authors
- Park, Yeruem ; Kang, Joongoo ; Jang, Yun Hee
- Advisor
- 장윤희
- Co-Advisor(s)
- Joongoo Kang
- Issued Date
- 2019
- Awarded 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
- Degree
- MASTER
- Department
- Energy Science&Engineering
- Publisher
- DGIST
- Related Researcher
-
-
Kang, Joongoo
- Research Interests Computational Materials Science ＆ Materials Design; Nanomaterials for Energy Applications; Theoretical Condensed Matter Physics
-
- Files in This Item:
-
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- Appears in Collections:
- Department of Physics and Chemistry Theses Master
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