Effect of oxygen coordination on the electrocatalytic nitrogen fixation of a vanadium single-atom catalyst embedded in graphene

Abstract

Rational design of efficient electrocatalysts for nitrogen reduction reaction (NRR) to produce NH3 under ambient condition is a longstanding challenge. Graphene-based single-atom catalyst (SAC) has been revealed as a promising...

Design of Single‐Atom Catalysts for E lectrocatalytic Nitrogen Fixation

“…Yuan et al evaluated the ENRR properties after introducing O atoms in V SA -GP through theoretical studies. [247] Through binding energy calculations, they determined a robust binding interaction between V and O atoms, which mitigated the aggregation tendency of anchored V atoms. Shen and colleagues discovered that introducing N, O codoping into Ag SA, AgN 2 O 2 , can notably enhance H 2 O dissociation and impede *H desorption.…”

“…Yuan et al. evaluated the ENRR properties after introducing O atoms in V SA ‐GP through theoretical studies [247] . Through binding energy calculations, they determined a robust binding interaction between V and O atoms, which mitigated the aggregation tendency of anchored V atoms.…”

Regulating the electrocatalytic performance for nitrogen reduction reaction by tuning the N contents in Fe3@NxC20-x (x = 0~4): a DFT exploration

“…Furthermore, the free energy change of releasing the second NH 3 (g) (0.40 eV) is also smaller than ΔG of the PDS (0.45 eV), indicating the feasibility of recovering the clean catalyst. In addition, we used the Poisson-Boltzmann implicit solvation model to simulate an aqueous solvent environment (with a dielectric constant of ε = 80) [62] to further explore the solvation effect on the eNRR performance of Fe 3 @N 4 C 16 , and the results are shown in Supplementary Figure 8. The value of ΔG max in the consecutive/enzymatic pathway on Fe 3 @N 4 C 16 with the solvent effect is reduced from 1.08/0.45 eV to 1.04/0.34 eV, which is consistent with the path selectivity of our calculations without solvent effect and demonstrates the selectivity of Fe 3 @N 4 C 16 to be an excellent NRR catalyst.…”

Optimizing the NRR activity of single and double boron atom catalysts using a suitable support: a first principles investigation

“…17,18 Until now single and double atom catalysts (SACs and DACs) of different transition metals with variable supports have been screened efficiently both experimentally and theoretically, leading to various design principles and important generalizations for catalyst design with respect to the NRR. 19–42 Along similar directions, there has been a greater demand to design transition metal free catalysts (TMFCs) for the NRR due to their promising catalytic activity and durability. In addition, the cheap and abundant nature of TMFCs makes their development for N 2 reduction highly imperative from an economic point of view.…”