Tuning the local coordination environment of silver(I) coordination networks with counterions for enhanced electrocatalytic CO2 reduction

Cui, Xiaofeng; Wang, Xueting; Fu, Cong; Liu, Bing; Gao, Mei-Yan; Kong, Tingting; Xiong, Yujie

doi:10.1007/s11426-023-1941-0

Sci. China Chem.

2024

DOI: 10.1007/s11426-023-1941-0

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Tuning the local coordination environment of silver(I) coordination networks with counterions for enhanced electrocatalytic CO2 reduction

Xiaofeng Cui,

Xueting Wang,

Cong Fu

et al.

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Cited by 2 publications

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Novel flexible aromatic Cu3 metal-organic π-cluster for electrocatalytic CO2 reduction reaction

Yan,

Chen,

Wang

et al. 2024

Surfaces and Interfaces

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Novel flexible aromatic Cu3 metal-organic π-cluster for electrocatalytic CO2 reduction reaction

Yan,

Chen,

Wang

et al. 2024

Surfaces and Interfaces

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N-heterocyclic carbene coordinated single atom catalysts on C₂N for enhanced nitrogen reduction

Lu,

Zheng,

et al. 2024

J Mater Inf

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Single-atom catalysts (SACs) with N-heterocyclic carbene (NHC) coordination provide an effective strategy for enhancing nitrogen reduction reaction (NRR) performance by modulating the electronic properties of the metal active sites. In this work, we designed a novel NHC-coordinated SAC by embedding transition metals (TM) into a two-dimensional C2N-based nanomaterial (TM@C2N-NCM) and evaluated the NRR catalytic performance using a combination of density functional theory and machine learning. A multi-step screening identified eight high-performance catalysts (TM = Nb, Fe, Mn, W, V, Ta, Zr, Ti), with Nb@C2N-NCM showing the best performance (limiting potential = -0.29 V). All catalysts demonstrated lower limiting potential values compared to their TM@graphene-NCM counterparts, revealing the effectiveness of the C2N substrate in enhancing catalytic activity. Machine learning analysis achieved high predictive accuracy (coefficient of determination = 0.91; mean absolute error = 0.19) and identified final step protonation (S6), Mendeleev number (Nm), and d-electron count (Nd) as key factors influencing catalytic performance. This study offers valuable insights into the rational design of NHC-coordinated SACs and highlights the potential of C2N-based nanomaterials for advancing high-performance NRR electrocatalysts.

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Tuning the local coordination environment of silver(I) coordination networks with counterions for enhanced electrocatalytic CO2 reduction

Cited by 2 publications

References 44 publications

Novel flexible aromatic Cu3 metal-organic π-cluster for electrocatalytic CO2 reduction reaction

Novel flexible aromatic Cu3 metal-organic π-cluster for electrocatalytic CO2 reduction reaction

N-heterocyclic carbene coordinated single atom catalysts on C₂N for enhanced nitrogen reduction

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Tuning the local coordination environment of silver(I) coordination networks with counterions for enhanced electrocatalytic CO2 reduction

Cited by 2 publications

References 44 publications

Novel flexible aromatic Cu3 metal-organic π-cluster for electrocatalytic CO2 reduction reaction

Novel flexible aromatic Cu3 metal-organic π-cluster for electrocatalytic CO2 reduction reaction

N-heterocyclic carbene coordinated single atom catalysts on C2N for enhanced nitrogen reduction

Contact Info

Product

Resources

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N-heterocyclic carbene coordinated single atom catalysts on C₂N for enhanced nitrogen reduction