Multifunctional catalytic activity of Cu3N (001) surface: A first-principles study

Abstract

Multifunctional catalysts that exhibit high catalytic performance for the hydrogen evolution reaction (HER), oxygen evolution reaction (OER), and oxygen reduction reaction (ORR) in a single material hold great promise for broad-spectrum applications, including overall water splitting, fuel cells, and metal–air batteries. In this first-principles study, Cu₃N is computationally demonstrated as a multifunctional electrocatalyst for the HER, OER, and ORR owing to the unique coordination of N and Cu atoms on the (001) surface. Cu₃N exhibits better HER catalytic activity than noble Pt-based catalysts. Furthermore, its OER and ORR catalytic activity is comparable to that of commercialized unifunctional catalysts, and its 4e^– pathway selectivity is high during the ORR. The catalytic performance of the ORR is significantly improved by the introduction of vacancy defects. The integration of highly efficient HER, OER, and ORR catalytic performance in earth-abundant Cu₃N not only opens an avenue for developing cost-efficient omnipotent catalysts but also facilitates advances in clean and renewable energy.