Unparalleled single-atom catalytic efficiency of TM@Al12P12 (TM = Fe, Co, Ni, Cu) nanoclusters toward oxygen evolution reaction (OER)

Global warming is an unparalleled challenge to the globe. The increased usage of fossil fuel has significantly increased the CO₂ level in the environment. Thus, scientists have diversified their attention towards other energy resources. Hydrogen energy represents a sustainable resource of green energy, where hydrogen and oxygen gases are converted into high amounts of energy without emitting greenhouse gases. In this work, we evaluated the potential use of transition metal (TM) doped Al₁₂P₁₂ single atom catalysts (SACs) toward the oxygen evolution reaction (OER) on the basis of the density functional theory (DFT) calculations. Results have shown that the highest activity is realized by the Co@Al₁₂P₁₂ SAC. This study represents another milestone in our quest of exploring the applicability of different TM@Nanocage systems as SACs for water electrolysis. We hope that this study will assist in the full realization of the water splitting reaction to produce hydrogen energy fuel.