Designing heterostructured FeP-CoP for oxygen evolution reaction: Interface engineering to enhance electrocatalytic performance

It is significant to develop highly efficient electrocatalysts for energy conversion systems. Interface engineering is one of the most feasible approaches to effectively enhance the electrocatalytic activity. Herein, the density functional theory (DFT) calculations predict that the potential barriers of Fe sites at the interface of FeP-CoP heterostructures are lower than that of Fe sites in FeP nanoparticles (NPs), Co sites in CoP NPs, or Co sites in heterostructures. Motivated by the DFT calculation results, FeP-CoP heterostructures have been designed and synthesized by a metal -organic frameworks (M0Fs) confined-phosphorization method. The FeP-CoP exhibits the lowest overpotential of 230 mV at the current density of 10 mA-cm-2 for oxygen evolution reaction (OER), compared with FeP (470 mV) and CoP (340 mV), which outperforms most of transition metal -based catalysts. The Tafel analysis of FeP-CoP heterostructures shows an improved reaction kinetic pathway with the smallest slope of 90.3 mV-clec-I, as compared to the Tafel slopes of FeP NPs (137 mV.dec-I) and CoP NPs (114 mVdec-1). And the FeP-CoP shows extraordinary long-term stability over 24 h. The excellent activity and long-term stability of FeP-CoP derive from the synergistic effect between FeP and CoP.

Automated summary

Developing highly efficient electrocatalysts is crucial for energy conversion systems. Interface engineering, through density functional theory (DFT) calculations, is shown to enhance the electrocatalytic activity. FeP-CoP heterostructures, synthesized through a metal-organic frameworks (MOFs) confined-phosphorization method, exhibit the lowest overpotential for oxygen evolution reaction (OER) and improved long-term stability due to the synergistic effect between FeP and CoP.