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Ir catalysts: Preventing CH3COOH formation in ethanol oxidation

Tipo de material: TextoTextoSeries ; Chemical Physics Letters, 688, p.92-97, 2017Trabajos contenidos:
  • Miao, B
  • Wu, Z
  • Xu, H
  • Zhang, M
  • Chen, Y
  • Wang, L
Recursos en línea: Resumen: Current catalysts used for ethanol oxidation reaction (EOR)cannot effectively prevent CH3COOH formation, and thus become a major hindrance for direct ethanol fuel cell applications. We report an Ir catalyst that shows great promise for a complete EOR based on density functional theory calculations using PBE functional. The reaction barrier on Ir(1 0 0)was found to be 2.10 eV for CH3COOH formation, which is much higher than currently used Pd and Pt, and 0.57 eV for C C bond cleavage in CHCO species, which are comparable to Pd and Pt. The result suggests future directions for studying optimal complete EOR catalysts.
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Current catalysts used for ethanol oxidation reaction (EOR)cannot effectively prevent CH3COOH formation, and thus become a major hindrance for direct ethanol fuel cell applications. We report an Ir catalyst that shows great promise for a complete EOR based on density functional theory calculations using PBE functional. The reaction barrier on Ir(1 0 0)was found to be 2.10 eV for CH3COOH formation, which is much higher than currently used Pd and Pt, and 0.57 eV for C C bond cleavage in CHCO species, which are comparable to Pd and Pt. The result suggests future directions for studying optimal complete EOR catalysts.

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