H2 Generation by Water Dissociation on Nano Alloy Clusters

Doping earth-abundant elements in noble metal to form alloy can lower the material cost and may remove adhesive reaction products and improve the electrochemical characters to overcome the “catalyst poisoning”. Herein, we investigated the effects of one atom substitution in a Pt7 cluster with a carbon group element (X = C, Si, or Ge), forming a Pt6X cluster, and the interaction with an H2O molecule by density functional theory. Based on the reaction path analysis, we confirmed that the Pt6X cluster, superior to the Pt7 cluster, could directly catalyze the decomposition of H2O into free H2 and O+Pt6X complex. Moreover, by capturing a CO molecule, the CO@O+Pt6X complex subsequently passed a low energy barrier, returning to the isolated Pt6X and a free CO2 molecule, ultimately eliminating the reuse problem of the “poisoned catalyst”.