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First-principles study on the reaction mechanism in metal-air batteries
DC Field | Value | Language |
---|---|---|
dc.contributor.advisor | 강기석 | - |
dc.contributor.author | 이병주 | - |
dc.date.accessioned | 2017-07-14T03:07:43Z | - |
dc.date.available | 2017-07-14T03:07:43Z | - |
dc.date.issued | 2014-02 | - |
dc.identifier.other | 000000018014 | - |
dc.identifier.uri | https://hdl.handle.net/10371/123293 | - |
dc.description | 학위논문 (석사)-- 서울대학교 대학원 : 재료공학부, 2014. 2. 강기석. | - |
dc.description.abstract | Li/O2 battery has the highest theoretical energy density among any battery systems reported to date. However, its poor cycle life and unacceptable energy efficiency from a high charging overpotential have been major limitations. Recently, much higher energy efficiency with low overpotential was reported for a new metal/oxygen system, Na/O2 battery. This finding was unexpected since the general battery mechanism of the Na/O2 system was assumed to be analogous to that of the Li/O2 cell. Furthermore, it implies that fundamentally different kinetics are at work in the two systems. Here, we investigated the reaction mechanisms in the Na/O2 cell using first-principles calculations. In comparative study with the Li/O2 cell, we constructed the phase stability maps of the reaction products of Na/O2 and Li/O2 batteries based on the oxygen partial pressure, which explained why certain phases should be the main discharge products under different operating conditions. From surface calculations of NaO2, Na2O2, and Li2O2 during the oxygen evolution reaction, we also found that the energy barrier for the NaO2 decomposition was substantially lower than that of Li2O2 decomposition on major surfaces providing a hint for low charging overpotential of Na/O2 battery. | - |
dc.description.tableofcontents | Abstract ………………………………………………..…………..ⅰ
Contents ……………………………………………..……………..ⅲ List of Tables ……………………………………………….……..ⅴ List of Figures …………………………………………………….ⅵ Chapter 1 Introduction………………………………………..…1 1.1 Motivation and outline…………………………………….…1 Chapter 2 Reaserch backgrounds…………………..................3 2.1. Introduction to metal/oxygen batteries...……………………...3 2.2. Introduction to first principles calculations…………………...5 Chapter 3 Computational methodology……...……...……..9 3.1. Computational details………………… …………………….9 3.2. Surface energy calculations.....................................................9 3.3. The phase stability calculations……………………………...11 3.4. The oxygen evolution reaction……………………………….12 3.5. The oxygen gas reference…………………………………….12 Chapter 4 Results and discussion……………………….……14 4.1. The bulk structures of discharge products …..……...……..…14 4.2. The phase stability map …………………………….…….….16 4.3. The surface energies ……………………………………….…19 4.3.1. Terminations of the surface ...…………………………...19 4.3.2. Wulff construction and equilibrium morphology ….....…28 4.4. The oxygen evolution reaction mechanism ….……………....32 4.5. Electronic conductivity of discharge product .……..………...40 Chapter 5 Conclusion………………………………...…………42 Reference | - |
dc.format | application/pdf | - |
dc.format.extent | 2245225 bytes | - |
dc.format.medium | application/pdf | - |
dc.language.iso | en | - |
dc.publisher | 서울대학교 대학원 | - |
dc.subject | overpotential | - |
dc.subject | oxygen evolution reaction | - |
dc.subject.ddc | 620 | - |
dc.title | First-principles study on the reaction mechanism in metal-air batteries | - |
dc.type | Thesis | - |
dc.description.degree | Master | - |
dc.citation.pages | viii, 43 | - |
dc.contributor.affiliation | 공과대학 재료공학부 | - |
dc.date.awarded | 2014-02 | - |
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