Transition-metal-atom-pairs deposited on g-CN monolayer for nitrogen reduction reaction: Density functional theory calculations

The development of highly active DFT catalysts for an electrocatalytic N 2 reduction reaction (NRR) under mild conditions is a difficult challenge. In this study, series atom-pair (APCs) NRR were fabricated using transition-metal (TM) atoms (TM = Sc−Zn) doped into g-CN monolayers. electrochemical mechanism APCs has been reported by well-defined density functional theory calculations. calculated limiting potentials −0.47 and −0.78 V the Fe @CN Co catalysts, respectively. Owing to its high suppression hydrogen evolution reactions, superior material fixation. Stable may be strongly attractive with relatively low overpotential after improvement in selectivity. two-way charge transfer affirmed donation-acceptance procedure between or @CN, which play crucial role activation inert N≡N bonds. This study provides in-depth investigation will open up new avenues efficient g-CN-based nanostructures NRR. A atom pairs supported explored as electrocatalysts fixation based on stable competitive electroreduction nitrogen selectivity overpotential.