Theoretical study of CO2 hydrogenation on Cu surfaces

Wang, Rong; Zhu, Bi; Zhang, Guiling; Gao, Yi

doi:10.1007/s00894-020-04448-8

Cited by 6 publications

(3 citation statements)

References 34 publications

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“…Note that the selection of the (1 1 0) facet over (1 1 1) and (1 0 0) facets is based on three factors. Firstly, as reported in the earlier literature, [48][49][50][51] the low-coordinated (1 1 0) facet exhibits higher reactivity. Secondly, the flat surface of the (1 1 0) facet is more suitable for investigating adsorption behaviors and benefits the formation of stable alloy phases compared to the stepped surfaces of (1 1 1) and (1 0 0) facets.…”

Section: Computational Detailssupporting

confidence: 61%

A systematic theoretical study of CO₂ hydrogenation towards methanol on Cu-based bimetallic catalysts: role of the CHO&CH₃OH descriptor in thermodynamic analysis

Qin,

Zhang,

et al. 2024

Phys. Chem. Chem. Phys.

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Section: Computational Detailssupporting

confidence: 61%

A systematic theoretical study of CO₂ hydrogenation towards methanol on Cu-based bimetallic catalysts: role of the CHO&CH₃OH descriptor in thermodynamic analysis

Qin,

Zhang,

et al. 2024

Phys. Chem. Chem. Phys.

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“…The CO 2 is initially set as a linear configuration close to the copper surface (∼3 Å) as previous work suggested. 62,63 Our AIMD trajectories show that in the aqueous phase, the CO 2 molecule quickly adsorbs in a bent configuration (as shown in Figure 2a), where one of the C−O bonds is tilted toward the water solvent and the other is adsorbed on the fourfold hollow site parallel to the Cu(100) surface. This bent CO 2 * species is kinetically stable over a 15 ps AIMD simulation, with no tendency to desorb from the Cu surface into the water solvent.…”

Section: Resultsmentioning

confidence: 95%

Fast Transformation of CO₂ into CO Via a Hydrogen Bond Network on the Cu Electrocatalysts

Yan

Wang

et al. 2022

J. Phys. Chem. C

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In the present study, we have performed ab initio molecular dynamics (AIMD) simulations combined with an explicit solvent model to probe the mechanism of CO 2 electroreduction to CO on a copper catalyst. In the presence of an explicit water environment, we have identified an anisotropic adsorption of CO 2 at the copper−water interface where one C−O bond penetrates to the solvent and the other one is parallel to the surface. This type of titled configuration suggests a competitive interaction between the copper catalyst and the solvent toward CO 2 adsorption, therefore leading to the activation of CO 2 . It is further found that the C−O bond in the solvent is easier to hydrogenate because of the formation of hydrogen bonds, while the C−O bond parallel to the surface is much more elongated (i.e., activated) due to the efficient charge transfer from copper. Although the hydrogenation is calculated to be favorable at the C−O bond in the solvent, the MD simulations suggest a fastirreversible proton transformation from the C−O bond in the solvent to the C−O bond on the surface via the hydrogen bond network. This process finally results in the formation of COOH species on the copper surface, accounting for the low kinetic barrier for CO formation. Our work properly rationalizes the experimental observations of CO 2 RR on the copper surface, which provides a fundamental understanding of the fast formation of CO* from CO 2 on the Cu(100) surface at a less negative overpotential.

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“…In order to improve CO 2 reduction activity and selectivity, structural adjustments such as the modification of active sites, morphology or size, , introduction of other elements, , surface modification, and electrodeposition modification , have been used. Catalysts containing Cu + sites have been widely studied for their advantages in CO 2 activation and *CO dimerization , (* means adsorbed). For example, it has shown that Cu/Cu 2 S catalysts prepared in situ on copper mesh generated high density of Cu 0 and Cu + pairs during reduction, which facilitated the adsorption of key intermediate *CH 2 CHO and decreased the energy barrier of the ethanol pathway .…”

Section: Introductionmentioning

confidence: 99%

Cu/Fe₃O₄ Nanocomposites from Layered Double Hydroxides as Catalysts for Selective Electroreduction of Carbon Dioxide

Dou

Diao

et al. 2023

ACS Appl. Nano Mater.

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The reduction of carbon dioxide to valuable chemical products is a hot topic of current research. In this article, Cu nanoparticle-decorated Fe 3 O 4 (Cu/Fe 3 O 4 ) is prepared by using layered double hydroxide (LDH) as the precursor. The CuFe-LDH is synthesized using the coprecipitation method and further reduced to obtain the final material Cu/Fe 3 O 4 . The uniform layered structure of LDH results in highly dispersed metallic elements in the corresponding Cu/Fe 3 O 4 , in which Cu atoms provide Cu 0 and Cu + pairs and good electrical conductivity during the reduction process with Fe 3 O 4 as the framework. Therefore, Cu/Fe 3 O 4 shows high selectivity for CO 2 electroreduction to ethanol, in which the Faraday efficiency is 50.9% at −0.3 V vs RHE. Experimental results show that Cu/Fe 3 O 4 generates uniformly distributed Cu + sites during CO 2 electroreduction, which is conducive to the formation of *CHO, a key intermediate to ethanol. This study provides a design method for catalysts of CO 2 electroreduction with feasibility.

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Theoretical study of CO2 hydrogenation on Cu surfaces

Cited by 6 publications

References 34 publications

A systematic theoretical study of CO₂ hydrogenation towards methanol on Cu-based bimetallic catalysts: role of the CHO&CH₃OH descriptor in thermodynamic analysis

A systematic theoretical study of CO₂ hydrogenation towards methanol on Cu-based bimetallic catalysts: role of the CHO&CH₃OH descriptor in thermodynamic analysis

Fast Transformation of CO₂ into CO Via a Hydrogen Bond Network on the Cu Electrocatalysts

Cu/Fe₃O₄ Nanocomposites from Layered Double Hydroxides as Catalysts for Selective Electroreduction of Carbon Dioxide

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Theoretical study of CO2 hydrogenation on Cu surfaces

Cited by 6 publications

References 34 publications

A systematic theoretical study of CO2 hydrogenation towards methanol on Cu-based bimetallic catalysts: role of the CHO&CH3OH descriptor in thermodynamic analysis

A systematic theoretical study of CO2 hydrogenation towards methanol on Cu-based bimetallic catalysts: role of the CHO&CH3OH descriptor in thermodynamic analysis

Fast Transformation of CO2 into CO Via a Hydrogen Bond Network on the Cu Electrocatalysts

Cu/Fe3O4 Nanocomposites from Layered Double Hydroxides as Catalysts for Selective Electroreduction of Carbon Dioxide

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A systematic theoretical study of CO₂ hydrogenation towards methanol on Cu-based bimetallic catalysts: role of the CHO&CH₃OH descriptor in thermodynamic analysis

A systematic theoretical study of CO₂ hydrogenation towards methanol on Cu-based bimetallic catalysts: role of the CHO&CH₃OH descriptor in thermodynamic analysis

Fast Transformation of CO₂ into CO Via a Hydrogen Bond Network on the Cu Electrocatalysts

Cu/Fe₃O₄ Nanocomposites from Layered Double Hydroxides as Catalysts for Selective Electroreduction of Carbon Dioxide