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Abstract We present a comprehensive understanding of sing Ru atom supported on defective graphene for water splitting using density functional theory calculations and microkinetic analysis. The structural and electronic properties… Click to show full abstract
Abstract We present a comprehensive understanding of sing Ru atom supported on defective graphene for water splitting using density functional theory calculations and microkinetic analysis. The structural and electronic properties of Ru atom supported single vacancy graphene (SVG), double vacancy graphene (DVG) and Stone-Wales graphene (SWG) are systematically investigated. We find that the Ru atom can be trapped effectively by the defects on each defective graphene surfaces. The binding strength of the single Ru atom onto defective graphene surfaces follows the order: Ru@SVG > Ru@DVG > Ru@SWG. After binding, the d-band centers in Ru@SVG, Ru@DVG and Ru@SWG are about −1.67, −1.36, −1.02 eV, respectively. We find that the reaction barrier of H2O splitting decreases with increase of Ru d-band center. The reaction activity of H2O splitting are as follows: Ru@SVG
Journal Title: International Journal of Hydrogen Energy
Year Published: 2018
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