Os1B11N12/C2N as an Efficient Electrocatalyst for Nitrogen Reduction Reaction

Yang, Xue; Wen, Zi; Wang, Zhi Li; Jiang, Qing

doi:10.1002/cssc.202102648

Cited by 9 publications

(2 citation statements)

References 82 publications

(168 reference statements)

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“…The best electrocatalyst for N 2 activation among them is Mo 12 À C 2 N, the U L value of which is lower than the most reported values, as shown in Figure 4d. [16,40,47,49,50,55,57,[62][63][64] This means that Mo 12 À C 2 N has great potential as an excellent NRR electrocatalyst.…”

Section: Resultsmentioning

confidence: 99%

“…[44] Owing to the evenly distributed holes and abundant pyridine-like nitrogen containing rich electron lone pairs, C 2 N has been widely used as a carrier for electrocatalysts, which could regulate electronic structures of load species and enhance their catalytic activity. [45][46][47][48][49][50] Herein, we designed Mo 12 cluster anchored on a C 2 N monolayer (denoted as Mo 12 À C 2 N) as a catalyst for NRR by firstprinciples calculations. Our results show that Mo 12 À C 2 N with high stability, abundant surface-active sites, and high catalytic activity can catalyze NRR with the limiting potentials of À 0.26 V vs. RHE (reversible hydrogen electrode), denoting a good candidate for NRR catalysts.…”

Section: Introductionmentioning

confidence: 99%

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Mo Cluster Support on C₂N as a Highly‐efficient Catalyst for Electrocatalytic Nitrogen Reduction Reaction

et al. 2023

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The conversion of nitrogen to ammonia by electrocatalysis under mild conditions is a valuable research direction, which has been a sustainable alternative to the traditional Haber-Bosch method. However, the conversion remains a huge challenge in chemistry at this time. In this work, the density functional theory (DFT) is used to study the electrocatalytic nitrogen reduction reaction (NRR) performance of Mo 12 clusters on C 2 N monolayer (Mo 12 À C 2 N). It is found that the diversity of active sites of the Mo 12 cluster provides favorable reaction paths for intermediates, which reduces reaction barrier of NRR. Mo 12 À C 2 N shows excellent NRR performances with limiting potentials of À 0.26 V vs. reversible hydrogen electrode (RHE).

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Section: Resultsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Mo Cluster Support on C₂N as a Highly‐efficient Catalyst for Electrocatalytic Nitrogen Reduction Reaction

et al. 2023

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Combination of Co Single Atom and MoS₂ Antisite Defect for Efficient Electrocatalytic CO₂ Methanation: A Rational Design at Electronic Scale

Gao,

Wang,

Wen

et al. 2024

ChemElectroChem

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Methane, the simplest hydrocarbon, has a high energy density and is widely used as chemical feedstocks or fuels. Converting CO2 to methane through electrochemical reduction offers a promising strategy for managing the global carbon balance, but is a challenge due to the lack of effective electrocatalysts. Herein, the Co single atom catalyst supported by MoS2 antisite defect (Co‐MoS2) is designed from both the activity and selectivity aspects. By virtue of i) moderately electron‐deficient state (Coδ+) ensuring efficient CO2 activation and HER suppression; ii) the strong adsorption capability for intermediate enhancing selectivity; iii) the single atomic active site avoiding the formation of C2 products, Co‐MoS2 could selectively convert CO2 to CH4 with a limiting potential of −0.45 V vs. RHE, which outperforms most of the present catalysts, and is expected to be a promising substitution for Cu‐based catalysts.

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Tailoring Electronic Structure of Copper Twin Boundaries Toward Highly Efficient Nitrogen Reduction Reaction

et al. 2022

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Electrocatalytic nitrogen reduction reaction (NRR) is a promising technique to resolve the carbon emission in energy‐intensive ammonia production in industry, which, however, is hampered by the lack of efficient catalysts. Herein, by density functional theory (DFT) calculations, it was demonstrated that the twin boundary (TB) of copper could effectively relieve the N2 activation barrier in NRR. The d orbitals overlapping mode on twin boundary edge (TBE) was quite different from that on its basal plane, where the dxz, dyz orbitals induced unbalanced electron occupation states in π*–px, py orbitals of the adsorbed N2, which could effectively activate the N≡N bond. Particularly, doping transition metals (TMs) onto Cu‐TBE could further improve its NRR catalytic behavior, and the Re−Cu(111)‐TBE showed the lowest limiting potential (UL) of −0.27 V among 25 considered TMs. Moreover, the Re−Cu(111)‐TBE could effectively suppress the competing hydrogen evolution reaction even under working potentials. This work has provided a deep understanding of TB in catalysis from an electronic structure point of view, paving a way for further studies of TB into advanced utilization.

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Os₁B₁₁N₁₂/C₂N as an Efficient Electrocatalyst for Nitrogen Reduction Reaction

Cited by 9 publications

References 82 publications

Mo Cluster Support on C₂N as a Highly‐efficient Catalyst for Electrocatalytic Nitrogen Reduction Reaction

Mo Cluster Support on C₂N as a Highly‐efficient Catalyst for Electrocatalytic Nitrogen Reduction Reaction

Combination of Co Single Atom and MoS₂ Antisite Defect for Efficient Electrocatalytic CO₂ Methanation: A Rational Design at Electronic Scale

Tailoring Electronic Structure of Copper Twin Boundaries Toward Highly Efficient Nitrogen Reduction Reaction

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Os1B11N12/C2N as an Efficient Electrocatalyst for Nitrogen Reduction Reaction

Cited by 9 publications

References 82 publications

Mo Cluster Support on C2N as a Highly‐efficient Catalyst for Electrocatalytic Nitrogen Reduction Reaction

Mo Cluster Support on C2N as a Highly‐efficient Catalyst for Electrocatalytic Nitrogen Reduction Reaction

Combination of Co Single Atom and MoS2 Antisite Defect for Efficient Electrocatalytic CO2 Methanation: A Rational Design at Electronic Scale

Tailoring Electronic Structure of Copper Twin Boundaries Toward Highly Efficient Nitrogen Reduction Reaction

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Product

Resources

About

Os₁B₁₁N₁₂/C₂N as an Efficient Electrocatalyst for Nitrogen Reduction Reaction

Mo Cluster Support on C₂N as a Highly‐efficient Catalyst for Electrocatalytic Nitrogen Reduction Reaction

Mo Cluster Support on C₂N as a Highly‐efficient Catalyst for Electrocatalytic Nitrogen Reduction Reaction

Combination of Co Single Atom and MoS₂ Antisite Defect for Efficient Electrocatalytic CO₂ Methanation: A Rational Design at Electronic Scale