Biomimetic Hydrogen Evolution:  MoS₂Nanoparticles as Catalyst for Hydrogen Evolution

Abstract

The electrochemical hydrogen evolution reaction is catalyzed most effectively by the Pt group metals. As H2 is considered as a future energy carrier, the need for these catalysts will increase and alternatives to the scarce and expensive Pt group catalysts will be needed. We analyze the ability of different metal surfaces and of the enzymes nitrogenase and hydrogenase to catalyze the hydrogen evolution reaction and find a necessary criterion for high catalytic activity. The necessary criterion is that the binding free energy of atomic hydrogen to the catalyst is close to zero. The criterion enables us to search for new catalysts, and inspired by the nitrogenase active site, we find that MoS2 nanoparticles supported on graphite are a promising catalyst. They catalyze electrochemical hydrogen evolution at a moderate overpotential of 0.1-0.2 V.

Towards Versatile and Sustainable Hydrogen Production through Electrocatalytic Water Splitting: Electrolyte Engineering

“…In 2005, inspired by hydrogen‐producing enzymes, a density functional theory (DFT) calculation predicted that the edge sites of MoS 2 would be active for the HER, which could be an alternative to the Pt group in acidic conditions 103. In 2007, it was experimentally confirmed that the edge sites of MoS 2 are clearly the active sites for the HER, which can reach −10 mA cm −2 at an overpotential of 200 mV 104, 105.…”

Transition Metal‐Promoted V2CO2 (MXenes): A New and Highly Active Catalyst for Hydrogen Evolution Reaction

“…The Δ E ZPE can be obtained via vibrational frequency calculation. The Δ S H can be regarded as $\Delta S_{\mathrm{normalH}}\cong \frac{1}{2}{S}_{{\mathrm{normalH}}_2}^0$ due to the fact that the vibrational entropy in the adsorbed state is small according to previous studies 28, 40. The optimal value for HER is Δ G H = 0, which means that the smaller values of |Δ G H |, the better HER performance of materials.…”

Recent Progress in Energy‐Driven Water Splitting

“…With high cost, it is less competitive in practical application. MoS 2 becomes an alternative of active HER electrocatalysts135, 150 since the first report by Hinnemann et al in 2005 151. Both experimental and computational results identified that the sulfur edges of MoS 2 are the active sites for HER, which are structurally distinct from the inactive bulk material.…”