New insight into the CO formation mechanism during formic acid oxidation on Pt(111)

Density functional theory (DFT) calculations show a new concerted mechanism of formic acid (HCOOH) oxidation on Pt (111), which involves the simultaneous formation of CO2 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.

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► A new dimer model of formic acid oxidation (HCOOH) on Pt (111) surface is presented.
► The mechanism of simultaneous formation of CO2 and CO is obtained.
► The easy CO poisoning of Pt-based catalysts is rationalized.