A theoretical investigation of the adsorption capacities of HCHO, HCOOH, CH3OH on M4 clusters (M = Au, Pd, Pt)

The absorptive capacity of formaldehyde, formic acid, and methanol on M4 clusters (M = Au, Pd, Pt) has been studied by the Density Functional Theory (DFT) using the B3LYP functional in conjunction with the aug‐cc‐pVTZ basis set for C, H, O atoms and the cc‐pVDZ‐PP basis set for transition metals. Our calculated results indicate that the absorption of three compounds onto Pt4 cluster is the most favorable among M4 clusters and the rank of absorption from most to least ability is Pt4 > Pd4 > Au4. This study is a contribution to the understanding of the interaction between HCHO, HCOOH, CH3OH and some precious metals and orientation for the reaction mechanism determination of these compound's decomposition catalyzed by the transition metal clusters.