Prediction of CO<sub>2</sub> adsorption properties of azo, azoxy and azodioxy-linked porous organic polymers guided by electrostatic potential

Frey, Tea; Panić, Barbara; Šutalo, Petar; Borovina, Mladen; Biljan, Ivana; Kodrin, Ivan

doi:10.1039/d3ce00377a

Cited by 2 publications

(1 citation statement)

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“…5g ). Electrostatic potential (ESP) analysis of Poly-(Au 8 -DCP@Fe) revealed negative ESP regions around the organic moieties of surface ligands, fostering robust interactions with CO 2 molecules and elevating CO 2 concentration near active sites 55 , 56 . Furthermore, DFT calculations showed that *COOH intermediate adsorption site on Poly-(Au 8 -DCP@Fe) to be No.…”

Section: Resultsmentioning

confidence: 99%

Single-atom tailored atomically-precise nanoclusters for enhanced electrochemical reduction of CO2-to-CO activity

Wang,

Yan,

Wang

et al. 2024

Nat Commun

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The development of facile tailoring approach to adjust the intrinsic activity and stability of atomically-precise metal nanoclusters catalysts is of great interest but remians challenging. Herein, the well-defined Au8 nanoclusters modified by single-atom sites are rationally synthesized via a co-eletropolymerization strategy, in which uniformly dispersed metal nanocluster and single-atom co-entrenched on the poly-carbazole matrix. Systematic characterization and theoretical modeling reveal that functionalizing single-atoms enable altering the electronic structures of Au8 clusters, which amplifies their electrocatalytic reduction of CO2 to CO activity by ~18.07 fold compared to isolated Au8 metal clusters. The rearrangements of the electronic structure not only strengthen the adsorption of the key intermediates *COOH, but also establish a favorable reaction pathway for the CO2 reduction reaction. Moreover, this strategy fixing nanoclusters and single-atoms on cross-linked polymer networks efficiently deduce the performance deactivation caused by agglomeration during the catalytic process. This work contribute to explore the intrinsic activity and stability improvement of metal clusters.

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Section: Resultsmentioning

confidence: 99%

Single-atom tailored atomically-precise nanoclusters for enhanced electrochemical reduction of CO2-to-CO activity

Wang,

Yan,

Wang

et al. 2024

Nat Commun

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Synthesis of aromatic polynitroso compounds: Towards functional azodioxy-linked porous polymers

Cindro,

Car,

Petrović Peroković

et al. 2023

Heliyon

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Prediction of CO₂ adsorption properties of azo, azoxy and azodioxy-linked porous organic polymers guided by electrostatic potential

Abstract: CO2 adsorption properties of azo, azoxy and azodioxy-linked porous organic polymers can be predicted from the calculated electrostatic potential values.

Cited by 2 publications

References 66 publications

Single-atom tailored atomically-precise nanoclusters for enhanced electrochemical reduction of CO2-to-CO activity

Single-atom tailored atomically-precise nanoclusters for enhanced electrochemical reduction of CO2-to-CO activity

Synthesis of aromatic polynitroso compounds: Towards functional azodioxy-linked porous polymers

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Prediction of CO2 adsorption properties of azo, azoxy and azodioxy-linked porous organic polymers guided by electrostatic potential

Abstract: CO2 adsorption properties of azo, azoxy and azodioxy-linked porous organic polymers can be predicted from the calculated electrostatic potential values.

Cited by 2 publications

References 66 publications

Single-atom tailored atomically-precise nanoclusters for enhanced electrochemical reduction of CO2-to-CO activity

Single-atom tailored atomically-precise nanoclusters for enhanced electrochemical reduction of CO2-to-CO activity

Synthesis of aromatic polynitroso compounds: Towards functional azodioxy-linked porous polymers

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Prediction of CO₂ adsorption properties of azo, azoxy and azodioxy-linked porous organic polymers guided by electrostatic potential