Carbon-free and two-dimensional cathode structure based on silicene for lithium oxygen batteries: A first-principles calculation

Title
Carbon-free and two-dimensional cathode structure based on silicene for lithium oxygen batteries: A first-principles calculation
Author
정용재
Keywords
Lithium-oxygen batteries; Cathode; Silicene; Oxygen reduction reaction; Electrochemistry; Density functional theory
Issue Date
2015-02
Publisher
ELSEVIER SCIENCE BV
Citation
JOURNAL OF POWER SOURCES, v. 275, Page. 32-37
Abstract
The lithium oxygen (Li-O-2) battery is one of the most promising technologies for energy storage due to its extremely high-energy density. However, the design still faces many challenges for practical use including the decomposition of cathodes, which are typically composed of carbon-based materials. In this study, a carbon-free and two-dimensional cathode structure based on silicene is first proposed for Li -O-2 batteries using density functional theory calculations. In contrast to graphene, oxygen reduction reactions (ORR) and oxygen evolution reactions (OER) can occur on the pristine form of silicene without any defect sites. In addition, it was found that reactions on silicene strongly correlate with strong adsorptions of the ORR intermediates, which are caused not only by ionic bonding between the oxygen atoms in the ORR intermediates and silicene but also by the structural stabilization of silicene. Theoretical observations demonstrate the great potential of silicene as a carbon-free cathode structure for Li -O-2 batteries and provide further insights for designing a new cathode material architecture based on twO-dimensional structured materials. (C) 2014 Elsevier B.V. All rights reserved.
URI
http://www.sciencedirect.com/science/article/pii/S0378775314018424http://hdl.handle.net/20.500.11754/22416
ISSN
0378-7753; 1873-2755
DOI
10.1016/j.jpowsour.2014.11.016
Appears in Collections:
COLLEGE OF ENGINEERING[S](공과대학) > MATERIALS SCIENCE AND ENGINEERING(신소재공학부) > Articles
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