A density functional theory study on the catalytic performance of metal (Ni, Pd) single atom, dimer and trimer for H2 dissociation

Abstract

• H 2 dissociation on transition metal (TM = Ni, Pd) single atom, dimer and trimer doped on Au substrate have been studied. • The H 2 dissociation in the form of Ni, Pd trimer exhibited the best catalytic performance. • The H 2 dissociation process follow the BEP relation on different structural units. Elucidating the effect of different structural units in the catalyst on catalytic performance was very important for the development of the excellent heterogeneous catalyst. This work used density functional theory (DFT) approach to investigate H 2 dissociation over transition metal (TM = Ni, Pd) single atom, dimer and trimer doped on Au substrate. The influence of different structural units toward the catalytic performance was elucidated. The results showed that the catalytic performance of Ni, Pd trimer was stronger than those of Ni, Pd single atom and dimer. Therefore, it was proposed that for the H 2 dissociation, the structural units in the form of Ni, Pd trimer exhibited the best catalytic performance. It was also obtained that the H 2 dissociation process followed the BEP relation on different structural units. This work provides insights about structural units for the reasonable design of the excellent heterogeneous catalysts toward dissociation reactions.