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The development of high-activity and low-price cathodic catalysts tofacilitate the electrochemical sluggish O$_2$ reduction reaction (ORR) is veryimportant to achieve the commercial application of fuel cells. Here, we haveinvestigated the electrocatalytic activity of two-dimensional single-layerNb-doped zirconium diselenide (2D Nb-ZrSe$_2$) towards ORR by employing thedispersion corrected Density Functional Theory (DFT-D) method. Through ourstudy, we computed structural properties, electronic properties, and energeticsof the 2D Nb-ZrSe$_2$ and ORR intermediates to analyze the electrocatalyticperformance of the 2D Nb-ZrSe$_2$. The electronic properties calculationsdepict that the 2D monolayer ZrSe$_2$ has a large band gap of 1.48 eV, which isnot favorable for the ORR mechanism. After the doping of Nb, the electronicband gap vanishes and 2D Nb-ZrSe$_2$ acts as a conductor. We studied both thedissociative and associative pathways through which the ORR can proceed toreduce the oxygen molecule (O$_2$). Our results show that the more favorablepath for O$_2$ reduction on the surface of the 2D Nb-ZrSe$_2$ is the 4e$^-$associative path. The detailed ORR mechanisms (both associated anddissociative) have been explored by computing the changes of Gibbs free energy({\Delta}G). All the ORR reaction intermediate steps are thermodynamicallystable and energetically favorable. The free energy profile for the associativepath shows the downhill behavior of the free energy vs. the reaction steps,suggesting that all ORR intermediate structures are catalytically active forthe 4e$^-$ associative path and a high 4e$^-$ reduction pathway selectivity.Therefore, 2D Nb-ZrSe$_2$ is a promising catalyst for the ORR which can be usedas an alternative ORR catalyst compared with expensive platinum (Pt).

Synergistic Niobium Doped Two-Dimensional Zirconium Diselenide: An Efficient Electrocatalyst for O$_2$ Reduction Reaction