Detrimental 2$p$-3$d$ Hybridisation in Ni Nanosheets Supported on Strontium Dioxide for Catalytic H${}_2$ Production, Necessitating Thickness Optimisation

Kabir S. Suraj, M. Hussein N. Assadi

We employ accurate density functional theory calculations to examine the electronic structure of three Ni/SrO${}_2$ nanostructures containing single-layer, bilayer and four-layer Ni…