An efficient factor for fast screening of high-performance two-dimensional metal–organic frameworks towards catalyzing the oxygen evolution reaction
Guangtong Hai, Hongyi Gao, Xiubing Huang, Li Tan, Xiangdong Xue, Shihao Feng, Ge Wang
Abstract
) is located at ∼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.
Topics & Concepts
Factor (programming language)Oxygen evolutionCombinatorial chemistryMetalOxygenChemistryComputer scienceOrganic chemistryPhysical chemistryElectrochemistryElectrodeProgramming languageElectrocatalysts for Energy ConversionFuel Cells and Related MaterialsAdvanced Nanomaterials in Catalysis