Study of the functionalization of a hybrid BxCyNz sheet by adsorption of fluorine: Structural, electronic and magnetic properties

Guedes, Jemima P.; Azevedo, S.; Kaschny, J.R.

doi:10.1016/j.cplett.2019.136940

Cited by 4 publications

(1 citation statement)

References 49 publications

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“…35 The solvent molecule was regarded as a continuous medium model, and the dielectric constant (ε = 78.4) was used to express the solvent. In addition, the electronic localization function (ELF) 36 was used to measure the degree of electronic localization and explore the bonding mechanism of stable compounds; through the deformation charge density 37 and the Bader charge analysis, 38 the charge transfer could be seen qualitatively and quantitatively.…”

Section: Methodsmentioning

confidence: 99%

Anchoring Cu Clusters over Defective Graphene for Electrocatalytic Reduction of CO₂

Zhu

Guo

et al. 2022

J. Phys. Chem. C

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Copper dispersed on two-dimensional materials exhibits excellent catalytic performance for the electrochemical reduction reaction of CO2 (CO2RR). Here, Cu clusters were anchored on defective diamond graphene (Cu n /ND@GR, n = 3, 4) to form a new class of two-dimensional nano-catalysts. Based on density functional theory, the catalytic performance and selective mechanisms of these configurations were studied systematically. By anchoring the appropriate number and configuration of Cu clusters on the defective graphene, specific reduction products (e.g., CO, CH4, and CH3OH) could be obtained. In particular, the inverted triangle configuration of Cu3/ND@GR electroreduces CO2 to methane with an overpotential of only −0.53 eV. In addition, bonding analysis confirmed the stability of the Cu n /ND@GR. The product selectivity was analyzed by calculating the deformation charge density, further revealing the CO2RR mechanism. Furthermore, side reactions (e.g., hydrogen evolution reaction and competitive production of formic acid) do not hinder the CO2RR catalytic activity. This research expands the family of catalysts for the CO2RR and the application scenarios of transition metals loaded on graphene, which provides new insights into the design and preparation of composite nano-catalysts.

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Section: Methodsmentioning

confidence: 99%

Anchoring Cu Clusters over Defective Graphene for Electrocatalytic Reduction of CO₂

Zhu

Guo

et al. 2022

J. Phys. Chem. C

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Fluorine derivatives of piceatannol for photobiological and photophysical applications by DFT approach

Azadparvar,

Rahnamaye Aliabad,

Rezaei-Seresht

et al. 2023

Chemical Physics Letters

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BxCyNz monolayers with full coverage of fluorine: A study of their structural, electronic and optical properties

Guedes

Azevedo

Gonçalves

et al. 2023

Diamond and Related Materials

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Study of the functionalization of a hybrid BxCyNz sheet by adsorption of fluorine: Structural, electronic and magnetic properties

Cited by 4 publications

References 49 publications

Anchoring Cu Clusters over Defective Graphene for Electrocatalytic Reduction of CO₂

Anchoring Cu Clusters over Defective Graphene for Electrocatalytic Reduction of CO₂

Fluorine derivatives of piceatannol for photobiological and photophysical applications by DFT approach

BxCyNz monolayers with full coverage of fluorine: A study of their structural, electronic and optical properties

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Study of the functionalization of a hybrid BxCyNz sheet by adsorption of fluorine: Structural, electronic and magnetic properties

Cited by 4 publications

References 49 publications

Anchoring Cu Clusters over Defective Graphene for Electrocatalytic Reduction of CO2

Anchoring Cu Clusters over Defective Graphene for Electrocatalytic Reduction of CO2

Fluorine derivatives of piceatannol for photobiological and photophysical applications by DFT approach

BxCyNz monolayers with full coverage of fluorine: A study of their structural, electronic and optical properties

Contact Info

Product

Resources

About

Anchoring Cu Clusters over Defective Graphene for Electrocatalytic Reduction of CO₂

Anchoring Cu Clusters over Defective Graphene for Electrocatalytic Reduction of CO₂