Abstract
The present theoretical and experimental results in the literature for formic acid (HCOOH) oxidation into CO on Pd(111) cannot rationalize the well-known, easy CO poisoning. The present study reexamines HCOOH oxidation on Pd(111) by performing density functional theory calculations. Upon a thorough search, we present a new adsorption configuration of HCOOH on Pd(111). From the calculated energy pathway, we proposed that CO arises from the reduction of the hydrogenation product CO2 and direct dehydration of formic acid during HCOOH oxidation on Pd(111), with latter step being energetically easier. The present theoretical study rationalizes the early experimental findings and provides insights into the deactivation problem of Pd catalyst in the process of HCOOH oxidation.
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