High-throughput screening of transition metal single atom catalysts anchored on molybdenum disulfide for nitrogen fixation

Anchoring Mo on C9N4 monolayers as an efficient single atom catalyst for nitrogen fixation

“…In addition, we also noticed that the planar structure of the C 9 N 4 layer can be maintained well after anchoring the Mo atom. Here, the predicted value of E b for the energetically most favorable configuration (S2) is À4.42 eV, comparable to previous DFT results for various NRR electrocatalysts [57][58][59]. Such negative value of E b strongly attests that the Mo atoms on the Mo@C 9 N 4 will reveal little tendency to aggregate into clusters, substantiating the good structural stability of the established Mo@C 9 N 4 model.…”

Fabrication of an Au25‐Cys‐Mo Electrocatalyst for Efficient Nitrogen Reduction to Ammonia under Ambient Conditions

“…The reason might be due to the electronic modulation of molybdenum to gold, which benefit the activation of the nitrogen. Meanwhile, the previous density functional theory calculation in 2020 has proven that Mo sites have the best NRR performance compared to Fe, Mn, Co, and Ni and other metal atoms, [ 13 ] because Mo sites can facilitate the conversion of absorbed N 2 molecules and accelerate the desorption of NH 3 species, thus improving the performance of NRR. The content of molybdenum grafting to Au 25 clusters matters as well for overall performances.…”

“…[8][9][10] A great number of studies have now been carried out to explore the transformation of nitrogen to ammonia through electrocatalytic approaches. [11][12][13] Among them, different kinds of materials have been employed as the NRR electrocatalysts, such as noble metal catalysts (e.g., Ru, [14] Au, [15] Rh, [16] Pd, [17] etc. ), transition metal compounds (e.g., MoS 2 , [18,19] MoC, [20] Fe 2 O 3 , [21] MnO, [22] etc.…”

MoS2‐Based Catalysts for N2 Electroreduction to NH3 – An Overview of MoS2 Optimization Strategies

“…Therefore, it was concluded that the high NRR activity of MoÀ MoS 2 predicted by DFT calculations was not feasible in practical experiments even though, through first-principles highthroughput calculations methods, Yang et al had also predicted the NRR activity of Mo@MoS 2 to be the highest among the calculated systems. [90] In addition, they demonstrated that the N 2 adsorption activity site on the top of Mo atoms had the best NRR performance (Figure 8C). On this basis, other theoretical calculations were adopted to demonstrate high activity and selectivity of Mo@MoS 2 À M. However, theoretical prediction lack in investigating the crucial NH 3 desorption step, the high activity of predicted Mo@MoS 2 -M still remains to be confirmed experimentally.…”