Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.advisor | 장윤희 | - |
| dc.contributor.author | Yeruem Park | - |
| dc.date.accessioned | 2019-10-02T16:02:46Z | - |
| dc.date.available | 2019-10-02T16:02:46Z | - |
| dc.date.issued | 2019 | - |
| dc.identifier.uri | http://dgist.dcollection.net/common/orgView/200000171517 | en_US |
| dc.identifier.uri | http://hdl.handle.net/20.500.11750/10722 | - |
| dc.description.statementofresponsibility | prohibition | - |
| dc.description.tableofcontents | 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 |
- |
| dc.format.extent | 53 | - |
| dc.language | eng | - |
| dc.publisher | DGIST | - |
| dc.source | /home/dspace/dspace53/upload/200000171517.pdf | - |
| dc.title | Investigation of atomic-scale behavior of acidic aqueous solution and 2D materials using the Ab-initio molecular dynamics | - |
| dc.title.alternative | 제일원리 분자동역학을 이용한 산성 수용액 및 2D 물질에서의 원자 단위 거동에 대한 연구 | - |
| dc.type | Thesis | - |
| dc.identifier.doi | 10.22677/thesis.200000171517 | - |
| dc.description.degree | MASTER | - |
| dc.contributor.department | Energy Science&Engineering | - |
| dc.contributor.coadvisor | Joongoo Kang | - |
| dc.date.awarded | 2019-02 | - |
| dc.publisher.location | Daegu | - |
| dc.description.database | dCollection | - |
| dc.citation | XT.EM 박64 201902 | - |
| dc.date.accepted | 2019-01-30 | - |
| dc.contributor.alternativeDepartment | 에너지공학전공 | - |
| dc.embargo.liftdate | 2024-02-01 | - |
| dc.contributor.affiliatedAuthor | Park, Yeruem | - |
| dc.contributor.affiliatedAuthor | Kang, Joongoo | - |
| dc.contributor.affiliatedAuthor | Jang, Yun Hee | - |
| dc.contributor.alternativeName | 박예름 | - |
| dc.contributor.alternativeName | 강준구 | - |
| dc.contributor.alternativeName | Yun Hee Jang | - |
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