CdN4C0-gra as efficient trifunctional electrocatalyst for the HER, OER and ORR: A density functional theory study

Development of a highly efficient trifunctional electrocatalyst for hydrogen evolution reaction (HER), oxygen evolution reaction (OER) and oxygen reduction reaction (ORR) is essential in a variety of energy conversion technologies, such as H2-O2 fuel cell and overall water splitting. However, state-of-the-art electrocatalysts (Pt, Ir, Ru) for these electrochemical reactions suffer from high cost. Therefore, search for novel and cost-effective metal-based catalysts have gained tremendous attention. In this work, we investigated a novel Cd based electrocatalysts as efficient trifunctional electrocatalysts by density functional theory analysis. An in-depth reaction mechanism of CdN4C0-gra and CdN0C4-gra structure in acidic conditions had been investigated. After a detailed and systematic analysis by partial densities of states (PDOS) and Gibbs free energy (ΔG) of various modeled catalytic systems, the catalysts system composed of CdN4C0-gra showed excellent electrocatalytic properties with an overpotential of (ƞHER = 0.05 V, ƞOER = 0.48 V, and ƞORR = 0.75 V).