Transition metal atom doping engineering of two-dimensional pentagonal PtN2: a theoretical tri-functional electrocatalyst for OER, ORR, and HER

Abstract

Speeding up the search for multifunctional electrocatalysts for oxygen evolution reaction (OER), hydrogen evolution reaction (HER) and oxygen reduction reaction (ORR) is very important for developing new electrochemical energy storage and green energy conversion technologies. Based on density functional theory, the catalytic properties of PtN2 doped single transition metal atom have been studied comprehensively in this paper. It is noteworthy that Co/VPt-PtN2 and Rh/VPt-PtN2 are potential OER/ORR/HER tri-function electrocatalysts, with an overpotential of 0.29/0.30/-0.17 V, and 0.59/0.31/−0.06 V. This excellent electrocatalytic performance is mainly attributed to the optimal electron transfer between the catalyst and the adsorbed intermediate. In addition, the constructed descriptors φ and d-band center (εd) of TM atom are reliable parameters for evaluating catalytic activity. This study provides an idea for the design of multifunctional electrocatalysts based on low-symmetry pentagonal nanomaterials.