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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
- First-Principles Design of Graphene-Based Active Catalysts for Oxygen Reduction and Evolution Reactions in the Aprotic Li-O-2 Battery
- 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
- Journal of Physical Chemistry Letters, 7(14), 2803-2808
- Article Type
- Adsorption Energies; Calculations; Catalyst Activity; Catalysts; Catalytic Performance; Density Functional Theory; Design for Testability; Doping (Additives); Electric Batteries; Electrolytic Reduction; First-Principles; First Principles Density Functional Theory (DFT) Calculations; Free-Energy Diagrams; Free Energy; Graphene; Lithium; Lithium Batteries; Oxygen; Oxygen Reduction and Evolution Reactions; Rate Determining Step; Redox Reactions; Reduction; Renewable Energy Devices; Single Crystals
- 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.
- American Chemical Society
- Related Researcher
Yu, Jong Sung
Light, Salts and Water Research Group
Materials chemistry; nanomaterials; electrochemistry; carbon and porous materials; fuel cell; battery; supercapacitor; sensor and photochemical catalyst
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