Abstract
Employing the Density Functional Theory investigations, we have designed 2D α-CN with the dopants P, Si and B as catalyst for HER and OER activities. Doping of P and B over α-CN modifies its electronic properties and reduces band gap (3.78 eV) of α-CN to the required band gap for HER and OER activities. The modification of electronic properties is discussed by the analysis of partial density of states, Löwdin charge and charge density plot. To understand HER and OER activities better, we computed Gibbs free energy change after adsorption of H/O in various doped α-CN systems. We observe that the P doping at C site and B doping at N site of α-CN are best suited for HER and OER respectively. The HER (OER) activity increases by 88.33% (29.35%) for P doped at C site (B doped at N site) of α-CN in comparison to pristine α-CN.
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