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Issue 36, 2010
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Oxidation of formic acid on the Pt(111) surface in the gas phase

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Abstract

Formic acid (HCOOH) oxidation on Pt(111) under gas-phase conditions is a benchmark heterogeneous catalysis reaction used to probe electro-catalytic HCOOH conversion in fuel cells, itself an important reaction in energy conversion. We used density functional theory (DFT) calculations to elucidate the fundamental oxidation mechanisms of HCOOH in the gas phase, determining the relative strengths of chemical interactions between HCOOH oxidation intermediates and the Pt(111) surface. We focused on investigating how water and adsorption coverage affects reaction intermediate structures and transition states. Our results show that adsorbed HCOO is a reactive intermediate in gas phase, and co-adsorbed water plays a key role in HCOOH oxidation influencing the structure of reaction intermediates and reaction barriers on Pt(111). The simulations show the preferred catalytic pathway is qualitatively dependent on surface coverage. These results provide a conceptual basis to better interpret its complicated experimental reaction kinetics.

Graphical abstract: Oxidation of formic acid on the Pt(111) surface in the gas phase

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Publication details

The article was received on 02 May 2010, accepted on 28 Jul 2010 and first published on 12 Aug 2010


Article type: Paper
DOI: 10.1039/C0DT00404A
Citation: Dalton Trans., 2010,39, 8450-8456
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    Oxidation of formic acid on the Pt(111) surface in the gas phase

    W. Gao, J. A. Keith, J. Anton and T. Jacob, Dalton Trans., 2010, 39, 8450
    DOI: 10.1039/C0DT00404A

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