Efficient and economic water splitting is promising technology to produce the “green” hydrogen. However, the sluggish kinetics of side reaction, oxygen evolution reaction (OER), impedes the efficient water electrolysis. The noble metal-based electrocatalysts, such as Ir and Ru oxides typically show high activity toward OER, while are costly. Therefore, the development of electrocatalyst with low cost and high efficiency for OER is imperative to boost water splitting technology.<br/>Metal-organic frameworks (MOFs) are crystals with three-dimensional networks consisted of metallic nodes connected by organic linkers, which have attracted great attention in heterogenous catalysis due to their ultrahigh porosity, huge surface area, remarkable tunability. Especially, metal atoms of each node uniformly distributed and isolated in the well-defined MOFs frameworks provide “single atom” active sites for catalysis. Recently, transition-metal based MOFs have been reported to exhibit similar electrocatalytic OER activity compared with traditional noble metal electrocatalysts.<br/>In this work, we used periodic density functional to investigate the reaction mechanism of OER on the surfaces of bimetallic organic-metal framework composed of pyrazine as a diamagnetic organic ligand coordinated with Ni/Al or Fe/Al as metal ions. We have observed the different catalytic activity of Ni/Al and Fe/Al bimetallic MOFs due to the different spin states of the isolated Ni and Fe atoms. Furthermore, we investigated the effect of external potential on the magnetic moment of bimetallic MOFs to provide physical insights on how to govern catalytic activity by applying external potential.

Computational study of oxygen evolution reaction catalyzed by bimetallic metal organic frameworks

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