Theoretical Evaluation of Electrochemical Nitrate Reduction Reaction on Graphdiyne-Supported Transition Metal Single-Atom Catalysts.

ABSTRACT: The electrochemical reaction can be applied as a powerful method to eliminate the pollution of nitrate (NO₃ ^-) and as a feasible synthesis to enable the conversion of nitrate into ammonia (NH₃) at room temperature. Herein, density functional theory calculations are applied to comprehensively analyze the electrochemical nitrate reduction reaction (NO₃RR) on graphdiyne-supported transition metal single-atom catalysts (TM@GDY SACs) for the first time. It can be found that the vanadium-anchored graphdiyne (V@GDY) displays the lowest limiting potential of -0.63 V versus a reversible hydrogen electrode among the investigated systems in this work. Notably, the competing hydrogen evolution reaction is relatively restrained due to the comparatively weak a

SUBMITTER: Ai F 

PROVIDER: S-EPMC9453955 | biostudies-literature | 2022 Sep

REPOSITORIES: biostudies-literature