Publication date: 26th March 2026
Hydrogen generated via water electrolysis is a cornerstone of emerging low-carbon energy systems. Replacing critical noble metals such as Pt with earth-abundant alternatives is essential for sustainable and scalable hydrogen technologies. Molybdenum disulfide (MoS₂) is a promising catalyst for the hydrogen evolution reaction (HER) [1]. Its performance can be enhanced considerably by doping and nano-structuring of the material. However, the aimed development of a competitive catalyst is limited by an incomplete understanding of adsorption and transport processes.
In this work, quasi-elastic neutron scattering (QENS), neutron spin-echo (NSE) and inelastic neutron spectroscopy (INS) are combined with X-ray techniques (XPS, XRD and EDX) to elucidate hydrogen and water dynamics in pristine, electrochemically activated and chemically doped MoS₂ nanopowders. Electrochemical activation and doping with nitrogen or cobalt provide scalable modification routes to engineer defect density and surface chemistry [2, 3].
Our neutron measurements reveal distinct dynamical regimes across multiple time and length scales. In pristine MoS₂, hydrogen species exhibit in-plane diffusion, while recombined molecular hydrogen shows enhanced diffusion. INS identifies vibrational signatures of S–H bonds and interfacial water, whose intensities increase after electrochemical activation, indicating enhanced surface hydrogenation. Nitrogen incorporation and cobalt addition generate defect-rich environments that significantly impact hydrogen diffusion, consistent with modified adsorption energetics and improved catalytic functionality.
By directly correlating atomic-scale hydrogen motion with chemical modification strategies, this work provides fundamental insight into transport mechanisms governing HER activity. The results demonstrate how advanced neutron techniques enable sustainable materials development for hydrogen production, supporting resource-efficient and low-carbon energy infrastructures.
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