Phthalocyanine-supported single-atom catalysts as a promising bifunctional electrocatalyst for ORR/OER: A computational study

Abstract

Developing excellent performance catalysts for the oxygen reduction reaction (ORR) and oxygen evolution reaction (OER) is fundamental for the commercialization of energy transduction and storage equipment. In our works, the potential of plenty of transition metals (TMs) anchored on phthalocyanine (TM-Pc) (TM = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn, Mo, Ru, Rh, Pd, Ag, Re, Os, Ir, and Pt) as electrocatalysts for the ORR/OER was systematically explored through synthetic density functional theory (DFT) computations. These TM-Pc candidates exhibited high electrochemical stability owing to the intense binding among the anchored TM and the Pc-based substrate. Interestingly, the free energy profiles showed that Ir-Pc can be performed as an outstanding bifunctional electrocatalyst for ORR/OER due to its ultralow overpotentials (ηORR = 0.46 V and ηOER = 0.23 V), which can be reasonably explained by energetic and electronic descriptors. The present findings not only expand the database of single-atom catalysts (SACs), but also open the way for the reasonable design and development of advanced electrocatalysts for renewable energy technology.

Keywords

• Oxygen reduction/evolution
• Single-atom catalysts
• Phthalocyanine
• Density functional theory