New mechanism of the direct pathway for formic acid oxidation on Pd(1 1 1).

By performing density functional theory calculations, we have evaluated the detailed mechanism of formic acid (HCOOH) oxidation process on Pd(1 1 1) surface, including geometric structures and energies of intermediates and transition states. Our calculations indicate that the co-adsorbed (H 2 O) 2 or HCOOH plays an important role in influencing the initial adsorption configurations of HCOOH. For the first time, pathways of HCOOH decomposition in presence of (H 2 O) 2 or HCOOH regarding the preference of CO 2 formation are proposed. [ABSTRACT FROM AUTHOR]