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

DGIST Authors

Park, Yeruem ; Kang, Joongoo ; Jang, Yun Hee

Advisor

장윤희

Co-Advisor(s)

Joongoo Kang

Issued Date

2019

Awarded Date

2019-02

Citation

Yeruem Park. (2019). Investigation of atomic-scale behavior of acidic aqueous solution and 2D materials using the Ab-initio molecular dynamics. doi: 10.22677/thesis.200000171517

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

Publisher

DGIST

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