Dissociation reactions of hydrogen molecules at active sites on gold clusters: A DFT study

Abstract

Small gold nanoparticles (GNPs) show special catalytic activity for hydrogen (H 2 ) dissociation reaction, which is essential and important in understanding the hydrogen oxidation reaction in hydrogen energy source. To insight on catalytic properties of GNPs, we simulated H 2 dissociation paths on neutral gold clusters (GCs) Au n (n = 1-6) and positively charged GCs Au n þ (n = 3-5), which are possible active sites on GNPs. The calculated results show that H 2 dissociation on GCs follows a homolytic cleavage reaction process. Light irradiation and water environment are considered for H 2 dissociation on Au n δþ (n = 3-5, δ = 0 and +1) clusters. The calculated results show that when the incident light has a low energy close to the surface plasmon resonance (SPR) region of GNPs, the light can effectively reduce the H 2 dissociation barrier, andan oxidation dissociation process is found for the water-assisted H 2 dissociation reaction.

Hydrogen Dissociation Reaction on First-Row Transition Metal Doped Nanobelts

“…Platinum group noble metal-based materials have been considered as the most effective catalysts in energy production application, and they have surpassed all conventional catalysts [ 13 ]. However, it is still necessary to design low-platinum or non-platinum catalysts, due to the expensiveness and rareness of platinum [ 14 , 15 ]. In this regard, the non-precious metal catalysts, which usually consist of metal elements with high relative abundances, such as Mn, Fe, Cu, Ni, etc., have shown a catalytic performance that is almost comparable with Pt [ 16 , 17 , 18 ].…”