請用此 Handle URI 來引用此文件：
http://tdr.lib.ntu.edu.tw/jspui/handle/123456789/51619完整後設資料紀錄
| DC 欄位 | 值 | 語言 |
|---|---|---|
| dc.contributor.advisor | 郭哲來(Jer-Lai Kuo) | |
| dc.contributor.author | Darwin Barayang Putungan | en |
| dc.contributor.author | 普達文 | zh_TW |
| dc.date.accessioned | 2021-06-15T13:41:29Z | - |
| dc.date.available | 2017-02-15 | |
| dc.date.copyright | 2016-02-15 | |
| dc.date.issued | 2016 | |
| dc.date.submitted | 2016-01-06 | |
| dc.identifier.citation | Bibliography
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| dc.identifier.uri | http://tdr.lib.ntu.edu.tw/jspui/handle/123456789/51619 | - |
| dc.description.abstract | In this dissertation, selected two-dimensional (2D) transition metal dichalchogenides (TMDs) were assessed with respect to their potential applications in energy conversion and storage via density functional theory (DFT) calculations and ab-initio random structure searching. It is found that: (1) single-layer Li-decorated MoS2to be able to bind sufficiently high enough H2
molecules for hydrogen storage applications,and that it can also serve as H2 dissociation catalyst with potential use in fuel cell technology; (2) A relatively new 2D TMD structural phase called 1T' was suggested to be the more relevant structure for hydrogen evolution reaction (HER). It is found that basal plane HER activity is present for 1T'-MX (M = Mo, W; X = S, Se, Te) materials, and that this can be further enhanced and tuned by utilizing tensile biaxial strain; and lastly, (3) the recently fabricated single-layer metallic VS2 was shown to be an excellent candidate as sodium-ion battery (NIB) anode due to its inherent conducting nature, very low Na ion diffusion barrier and high specific energy capacity for storing Na ions. These works also demonstrated the versatility of 2D TMDs in a wide range of applications, particularly in energy-related ones, by virtue of their chemical composition and structure. | en |
| dc.description.provenance | Made available in DSpace on 2021-06-15T13:41:29Z (GMT). No. of bitstreams: 1 ntu-105-D00222026-1.pdf: 12526776 bytes, checksum: 8d6c26c212a8a36283e438b5c7f12817 (MD5) Previous issue date: 2016 | en |
| dc.description.tableofcontents | Contents
1 Introduction and Rationale 19 2 Review of Literature 23 2.1 Solid State Hydrogen Storage . . . . . . . . . . . . . . . . . . . . . . 23 2.2 Hydrogen Evolution Reaction (HER) . . . . . . . . . . . . . . . . . . 25 2.3 Metal-ion Batteries . . . . . . . . . . . . . . . . . . . . . . . . . . . . 27 3 Computational Tools and Methods 29 3.1 Density Functional Theory . . . . . . . . . . . . . . . . . . . . . . . . 29 3.2 The Electron Density and Hohenberg-Kohn Theorems . . . . . . . . . 31 3.2.1 The Thomas-Fermi Model . . . . . . . . . . . . . . . . . . . . 31 3.2.2 Hohenberg-Kohn Theorems and Kohn-Sham Approach . . . . 32 3.2.3 Electronic Exchange and Correlation . . . . . . . . . . . . . . 34 3.3 The Local Density Approximation (LDA) . . . . . . . . . . . . . . . . 36 3.4 The Generalized Gradient Approximation (GGA) . . . . . . . . . . . 37 3.5 Correction Schemes due to Dispersion Forces . . . . . . . . . . . . . . 37 3.6 Computational Scheme in DFT Calculations . . . . . . . . . . . . . . 39 3.7 The Nudged Elastic Band Method . . . . . . . . . . . . . . . . . . . . 40 3.8 Ab-initio Random Structure Searching . . . . . . . . . . . . . . . . . 42 4 Li adsorption, hydrogen storage and dissociation using monolayer MoS2: An ab-initio random structure searching approach 45 4.1 Calculation details . . . . . . . . . . . . . . . . . . . . . . . . . . . . 45 9 4.2 Results and Discussions . . . . . . . . . . . . . . . . . . . . . . . . . 47 4.2.1 Single Li atom binding on MoS2 . . . . . . . . . . . . . . . . . 47 4.2.2 Two-side Li adsorption and at higher coverage . . . . . . . . . 50 4.2.3 Hydrogen adsorption . . . . . . . . . . . . . . . . . . . . . . . 53 4.3 Summary and Conclusions . . . . . . . . . . . . . . . . . . . . . . . . 59 5 A first-principles examination of conducting monolayer 1T′-MX2 (M = Mo, W; X = S, Se, Te): promising catalysts for hydrogen evolution reaction and its enhancement by strain 63 5.1 Calculation details . . . . . . . . . . . . . . . . . . . . . . . . . . . . 63 5.2 Results and Discussions . . . . . . . . . . . . . . . . . . . . . . . . . 65 5.2.1 1T′-MX2 monolayer properties . . . . . . . . . . . . . . . . . . 65 5.2.2 Hydrogen adsorption on basal plane sites . . . . . . . . . . . . 67 5.2.3 Effects of biaxial tensile strain on Gibbs free energy . . . . . . 72 5.3 Summary and Conclusions . . . . . . . . . . . . . . . . . . . . . . . . 75 6 Metallic single-layer VS2 polytypes as promising anode materials for Na-ion battery: ab initio random structure searching 77 6.1 Calculation details . . . . . . . . . . . . . . . . . . . . . . . . . . . . 77 6.2 Results and Discussions . . . . . . . . . . . . . . . . . . . . . . . . . 78 6.2.1 Adsorption and diffusion of single Na atom on VS2 polytypes . 78 6.2.2 Higher Na concentration configurations . . . . . . . . . . . . . 83 6.2.3 Electrochemical properties . . . . . . . . . . . . . . . . . . . . 89 6.3 Summary and Conclusions . . . . . . . . . . . . . . . . . . . . . . . . 90 7 Summary, Conclusion and Prospects 91 7.1 Summary and Conclusion . . . . . . . . . . . . . . . . . . . . . . . . 91 7.2 Insights and Future Prospects . . . . . . . . . . . . . . . . . . . . . . 93 Appendix 96 Bibliography 102 | |
| dc.language.iso | en | |
| dc.title | 二維過渡金屬二硫屬化物
能源轉換和存儲：密度 密度泛函理論研究 | zh_TW |
| dc.title | Two-dimensional Transition Metal Dichalcogenides
for Energy Conversion and Storage: Density Functional Theory Study | en |
| dc.type | Thesis | |
| dc.date.schoolyear | 104-1 | |
| dc.description.degree | 博士 | |
| dc.contributor.coadvisor | 張嘉升(Chia-Seng Chang) | |
| dc.contributor.oralexamcommittee | 魏金明(Ching-Ming Wei),林敏聰(Minn-Tsong Lin),關肇正(Chao-Cheng Kaun) | |
| dc.subject.keyword | 密度泛函理論,電子結構計算,材料建模, | zh_TW |
| dc.subject.keyword | Density Functional Theory,Electronic Structure Calculations,Materials Modeling, | en |
| dc.relation.page | 114 | |
| dc.rights.note | 有償授權 | |
| dc.date.accepted | 2016-01-06 | |
| dc.contributor.author-college | 理學院 | zh_TW |
| dc.contributor.author-dept | 物理研究所 | zh_TW |
| 顯示於系所單位： | 物理學系 | |
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