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- W2317341502 abstract "The sluggish kinetics of oxygen reduction reaction (ORR) on cathode is an invariable bottleneck in the fuel cell industry. Recently, a rising 2D carbon allotrope, graphyne with fascinating properties, appears to be a potential candidate to promote fuel cell performance. We investigated ORR process on three different graphyne models by density functional theory calculations. Because of the acetylenic linkage (−C≡C−) insertion, some carbon atoms in graphyne are positively charged to facilitate O2 dissociation. It was found that the first two-hydrogen addition produces a water molecule, and then the next two hydrogens furnish another water formation accompanied by the recovery of graphyne planarity. The ORR process on three graphyne models exhibits an efficient four-electron process. Moreover, the 18-membered rings in α- and β-graphyne allow O2 penetration nearly barrierlessly, hence improving ORR efficiency. Our results imply that α- and β-graphyne systems are promising cathode materials to promote the performance of fuel cells." @default.
- W2317341502 created "2016-06-24" @default.
- W2317341502 creator A5007054443 @default.
- W2317341502 creator A5080683645 @default.
- W2317341502 date "2014-05-27" @default.
- W2317341502 modified "2023-10-18" @default.
- W2317341502 title "Graphynes as Promising Cathode Material of Fuel Cell: Improvement of Oxygen Reduction Efficiency" @default.
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- W2317341502 doi "https://doi.org/10.1021/jp502780y" @default.
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