New electrocatalyst reported in NPJ 2D Materials and Applications
15 05 2026
Category: Main page, Research highlights
A team led by Hermenegildo Garcia at the Instituto de Tecnología Química, with contributions from Mateusz Wlazło and Silvio Osella from the Materials and Processes Simulation Laboratory at the Centre of New Technologies, reports a new MXene-based electrocatalyst that improves oxygen evolution performance. The NiFe–Ti₃C₂Clₓ nano-hybrid, obtained through a one-step molten salt synthesis, shows optimal activity at a 1:1 Ni:Fe ratio, reaching 310 mV overpotential and a low Tafel slope. The results demonstrate how controlled composition and nano-structuring of MXene-supported bimetallic phases enhance catalytic efficiency.
Density functional theory was essential in explaining the O–O bond formation pathway. The calculations compare the adsorbate evolution mechanism (AEM) and the lattice oxygen mechanism (LOM), showing that AEM dominates for both Ni and Fe active sites, with Ni being more active. The analysis links this preference to lower energy barriers for O–O coupling and favorable electronic structure at Ni sites, providing a consistent picture that connects experimental activity trends with atomistic reaction steps.