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Effective catalytic media using graphitic nitrogen-doped site in graphene for a non-aqueous Li–O2 battery: A density functional theory study
- Source :
- Journal of Power Sources. 277:222-227
- Publication Year :
- 2015
- Publisher :
- Elsevier BV, 2015.
-
Abstract
- The cell performance of lithium–oxygen batteries using nitrogen doped graphene as a catalytic cathode has been validated in recent research, but the cathode reaction mechanism of lithium and oxygen still remains unclear. Since the oxygen reduction reaction (ORR) mechanism by ionic lithium and catalytic surface is predicted to be distinct for different defective sites such as graphitic, pyridinic, and pyrrolic, it is necessary to observe the behavior of ionic lithium and oxygen gas at each defective site in nitrogen doped graphene. In this study, density functional theory (DFT) calculations are adopted to analyze at an atomic scale how effectively each defective site acts as a catalytic cathode. Interestingly, unlike pyridinic or pyrrolic N is known to be the most effective catalytic site for ORR in fuel cells. Among the other defective sites, it is found that the graphitic N site is the most effective catalytic media activating ORR by ionic lithium in lithium–oxygen batteries due to the electron accepting the reaction of Li–O formation by the graphitic N site.
- Subjects :
- Battery (electricity)
Aqueous solution
Renewable Energy, Sustainability and the Environment
Chemistry
Graphene
Inorganic chemistry
Energy Engineering and Power Technology
Ionic bonding
chemistry.chemical_element
Cathode
Catalysis
law.invention
law
Lithium
Density functional theory
Electrical and Electronic Engineering
Physical and Theoretical Chemistry
Subjects
Details
- ISSN :
- 03787753
- Volume :
- 277
- Database :
- OpenAIRE
- Journal :
- Journal of Power Sources
- Accession number :
- edsair.doi...........9fa363d821f7cef593b2b24fb697630d