Cathode reaction mechanism on the h-BN/Ni (111) heterostructure for the lithium-oxygen battery
- Title
- Cathode reaction mechanism on the h-BN/Ni (111) heterostructure for the lithium-oxygen battery
- Author
- 정용재
- Keywords
- Lithium-oxygen battery; h-BN/Ni (111); Oxygen reduction reaction; Reaction pathway; Density functional theory
- Issue Date
- 2016-03
- Publisher
- ELSEVIER SCIENCE BV
- Citation
- JOURNAL OF POWER SOURCES, v. 307, Page. 379-384
- Abstract
- In this study, the heterostructure of h-BN and Ni (111) is adopted as effective cathode catalysts for the Li-O-2 battery using first-principles calculations. It was determined that h-BN/Ni (111) thermodynamically prefers a 2e(-) pathway despite the large adsorption energy of O-2, even larger than Pt (111), and dissociation of O-2 at the formation of the oxygen reduction reaction (ORR) intermediates of the Li-O-2 battery on h-BN/Ni (111). In this respect, the result of h-BN/Ni (111) does not accord with previous studies that found that strong adsorption and dissociation of O-2 indicate a reaction to proceed via the 4e(-) pathway. The reason for this behavior is identified as being adsorption of the ORR intermediates mainly conducted by strong ionic bonds between the B atoms of h-BN and the O atoms of the intermediates, while the Li atoms do not participate in the bonds. The electrochemical performance of h-BN/Ni (111) is remarkable with a maximum discharge potential of 1.93 V and a minimum charge potential of 3.83 V, comparable to noble metal based catalysts. (C) 2016 Elsevier B.V. All rights reserved.
- URI
- http://www.sciencedirect.com/science/article/pii/S0378775316300131?via%3Dihubhttp://hdl.handle.net/20.500.11754/39842
- ISSN
- 0378-7753; 1873-2755
- DOI
- 10.1016/j.jpowsour.2016.01.013
- Appears in Collections:
- COLLEGE OF ENGINEERING[S](공과대학) > MATERIALS SCIENCE AND ENGINEERING(신소재공학부) > Articles
- Files in This Item:
There are no files associated with this item.
- Export
- RIS (EndNote)
- XLS (Excel)
- XML