Intrinsic anion vacancy of Mo6X6 (X = S, Se, Te) nanowires as a promising nitrogen fixation catalysis: A first-principles study

Abstract

Here, the performance of X vacancy of Mo6X6 (X = S, Se, Te) nanowires on nitrogen reduction reaction is investigated by DFT. Interestingly, the microstrain induced by X vacancy can adjust the electronic properties of nanowires, which enhances the adsorption and activation of N2 molecules. Particularly, Gibbs energy change proves that X vacancy can significantly reduce the limiting potential to −0.26 V for Sv-Mo6S6, −0.42 V for Sev-Mo6Se6, and −0.44 V for Tev-Mo6Te6. This lower limiting potential mainly depends on the position of d-band center and the degree of hybridization of Mo and N atom orbital nearer the Fermi level.