화학공학소재연구정보센터
Chemical Physics Letters, Vol.688, 92-97, 2017
Ir catalysts: Preventing CH3COOH formation in ethanol oxidation
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. (C) 2017 Elsevier B.V. All rights reserved.