An efficient factor for fast screening of high-performance two-dimensional metal-organic frameworks towards catalyzing the oxygen evolution reaction

Two-dimensional (2D) metal-organic frameworks (MOFs) are promising materials for catalyzing the oxygen evolution reaction (OER) due to their abundant exposed active sites and high specific surface area. However, how to rapidly screen out highly-active 2D MOFs from numerous candidates is still a great challenge. Herein, based on the high-throughput density functional theory (DFT) calculations for 20 kinds of different transition metal-based MOFs, we propose a factor for fast screening of 2D MOFs for the OER under alkaline conditions (pH = 14.0), that is, when the Gibbs free energy change of the O-O bond formation (defined as Delta G(1)) is located at similar to 1.15 eV, the peak OER performance would be achieved. Based on the high-throughput calculation results, the prediction factor can be further simplified by replacing the Gibbs free energy with the sum of the associated single point energy (SPE) and a binding energy-dependent term. Guided by this factor, we successfully predicted and then obtained the high-performance Ni-based 2D MOFs. This factor would be a practical approach for fast screening of 2D MOF candidates for the OER, and also provide a meaningful reference for the study of other materials.

Automated summary

In this study, a factor was proposed for fast screening of 2D metal-organic frameworks (MOFs) as catalysts for the oxygen evolution reaction (OER). By using high-throughput density functional theory (DFT) calculations, it was found that when the Gibbs free energy change of the O-O bond formation is close to a specific value, the OER performance of the MOFs would reach its peak. Guided by this factor, the researchers successfully predicted and obtained high-performance Ni-based 2D MOFs.