Abstract
Density functional theory (DFT) calculations show a new concerted mechanism of formic acid (HCOOH) oxidation on Pt (111), which involves the simultaneous formation of CO 2 and CO via the HCOOH dimer in an elementary step. The newly proposed mechanism rationalizes the easy CO poisoning of Pt-based catalysts and improves our understanding for the mechanism of catalytic HCOOH oxidation. ► A new dimer model of formic acid oxidation (HCOOH) on Pt (111) surface is presented. ► The mechanism of simultaneous formation of CO 2 and CO is obtained. ► The easy CO poisoning of Pt-based catalysts is rationalized.
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