Mechanistic insights into the dehydrogenation of formaldehyde, formic acid and methanol using the Pt cluster as a promising catalyst.

Reaction mechanisms of the dehydrogenation of formaldehyde, formic acid and methanol on the Pt cluster were computationally investigated using density functional theory (DFT) with the B3LYP functional in the conjunction with the aug-cc-pVTZ basis sets for H, C and O atoms, and the cc-pVDZ-PP basis set for Pt. Herein, the key mechanistic aspects of three possible pathways of the dehydrogenation of these compounds are summarized. The results indicate that the formation of H and CO or CO molecules is more energetically favorable than the generation of H and HO, HCHO products.