首页|Intrinsic anion vacancy of Mo6X6 (X = S, Se, Te) nanowires as a promising nitrogen fixation catalysis: A first-principles study
Intrinsic anion vacancy of Mo6X6 (X = S, Se, Te) nanowires as a promising nitrogen fixation catalysis: A first-principles study
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NSTL
Elsevier
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 N-2 molecules. Particularly, Gibbs energy change proves that X vacancy can significantly reduce the limiting potential to -0.26 V for S-v-Mo6S6, -0.42 V for Se-v-Mo6Se6, and -0.44 V for Te-v-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.
NSTL
Elsevier
