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First-Principles Design of Graphene-Based Active Catalysts for Oxygen Reduction and Evolution Reactions in the Aprotic Li-O-2 Battery

Title
First-Principles Design of Graphene-Based Active Catalysts for Oxygen Reduction and Evolution Reactions in the Aprotic Li-O-2 Battery
Authors
Kang, J[Kang, Joonhee]Yu, J. S.[Yu, Jong Sung]Han, B[Han, Byungchan]
DGIST Authors
Kang, J[Kang, Joonhee]; Yu, J. S.[Yu, Jong Sung]
Issue Date
2016-07-21
Citation
Journal of Physical Chemistry Letters, 7(14), 2803-2808
Type
Article
Article Type
Article
Keywords
Adsorption EnergiesCalculationsCatalyst ActivityCatalystsCatalytic PerformanceDensity Functional TheoryDesign for TestabilityDoping (Additives)Electric BatteriesElectrolytic ReductionFirst-PrinciplesFirst Principles Density Functional Theory (DFT) CalculationsFree-Energy DiagramsFree EnergyGrapheneLithiumLithium BatteriesOxygenOxygen Reduction and Evolution ReactionsRate Determining StepRedox ReactionsReductionRenewable Energy DevicesSingle Crystals
ISSN
1948-7185
Abstract
Using first-principles density functional theory (DFT) calculations, we demonstrate that catalytic activities toward oxygen reduction and evolution reactions (ORR and OER) in a Li-O2 battery can be substantially improved with graphene-based materials. We accomplish the goal by calculating free energy diagrams for the redox reactions of oxygen to identify a rate-determining step controlling the overpotentials. We unveil that the catalytic performance is well described by the adsorption energies of the intermediates LiO2 and Li2O2 and propose that graphene-based materials can be substantially optimized through either by N doping or encapsulating Cu(111) single crystals. Furthermore, our systematic approach with DFT calculations applied to design of optimum catalysts enables screening of promising candidates for the oxygen electrochemistry leading to considerable improvement of efficiency of a range of renewable energy devices. © 2016 American Chemical Society.
URI
http://hdl.handle.net/20.500.11750/2234
DOI
10.1021/acs.jpclett.6b01071
Publisher
American Chemical Society
Related Researcher
  • Author Yu, Jong Sung Light, Salts and Water Research Group
  • Research Interests Materials chemistry; nanomaterials; electrochemistry; carbon and porous materials; fuel cell; battery; supercapacitor; sensor and photochemical catalyst
Files:
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Collection:
Energy Science and EngineeringETC1. Journal Articles
ETC1. Journal Articles


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