Computational prediction of Mo2@g-C6N6 monolayer as an efficient electrocatalyst for N2 reduction

Accelerating the development of electrocatalysts for electrochemical nitrogen fixation through theoretical and computational approaches

“…To assess the thermodynamic and kinetic stability of the catalysts, it is possible to compare the binding energy alone (E b ) or the difference between the binding energy and aggregation energy (E b À E c ) for some composite catalyst systems. 71,72 Molecular dynamics (MD) simulations can be utilized to further examine the catalyst's capability to retain its structural stability at high temperatures. Song et al performed the DFT-MD simulation at different temperatures to examine the thermal stability of Nb@P3-Ars, and revealed that Nb@P3-Ars possesses excellent thermal stability under B400 K and can be synthesized experimentally under room conditions.…”

Recent Developments of Dual Single‐Atom Catalysts for Nitrogen Reduction Reaction

“…[48] Therefore, the search for suitable metal-free materials as catalyst supports holds significant importance. Several carbon-based materials have gained popularity in the field of electrocatalysis, including graphene, [49] graphdiyne, [50] N-doped graphene, N-doped C tube, [21] graphitic carbon nitride (g-C 3 N 4 [51] and g-C 6 N 6 [32] ), C 2 N [50] and PC 6 monolayer [52] as shown in Figure 2b. These materials exhibit promising properties for NRR.…”

“…employed the first‐principles calculation to screen out Mo 2 @g‐C 6 N 6 monolayer as a highly promising catalyst for NRR. The Mo dimer anchored on g‐C 6 N 6 effectively activates and efficiently reduces the inert N 2 to NH 3 through a preferred distal pathway, exhibiting an exceptionally low limiting potential of −0.06 V. The Mo 2 @g‐C 6 N 6 exhibits remarkable selectivity for NRR with a Faradaic efficiency of approximately 100 % at −0.06 V, as determined by the Boltzmann distribution [32] …”

g‐B3C2N3: A Potential Two Dimensional Metal‐free Photocatalyst for Overall Water Splitting**

“…Inculcating this idea, it is seen that incorporation of hetero atoms (like oxygen, boron or nitrogen) into the graphene hexagon while maintaining the sp 2 hybridization can cause the π ‐electrons to localize, owing to electronegativity difference between the constituents [20–22] . Hence it turns out to be a powerful strategy to have finite band gap semiconductors for photocatalysis [21,23,24] . For example BC 3 has a finite gap of 1.83 eV and is predicted to have good photo‐oxidizing ability [25] .…”