Metal/metal-oxide interface catalysed thermal and electrochemical CO<sub>2</sub> conversion: a perspective from DFT-based studies

Ye, Jingyun; Ge, Qingfeng

doi:10.1039/d3cc01733h

Cited by 6 publications

(1 citation statement)

References 118 publications

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“…The heterogeneous interface systems have wide applications in the variety of engineering fields, such as oxide-dispersion-strengthened alloy, thermal barrier coating, anticorrosive coating, catalyst, and microelectronics . The reason is that the presence of heterogeneous interfaces usually imparts the peculiar properties to engineering and functional materials such as strain hardening, , thermal resistance, , irradiation resistance, , corrosion resistance, excellent catalytic activity, , etc. Moreover, these properties are strongly affected by the interfacial interaction and bonding property that may change with the service environments and interface/defect interaction.…”

Section: Introductionmentioning

confidence: 99%

Oxygen Impurity-Tuned Structure and Adhesion Properties of the Cu/SiO₂ Interface

Lan,

Yan,

et al. 2024

ACS Appl. Mater. Interfaces

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The properties of the Cu/SiO 2 interface usually deteriorate in the complex atmospheric environment, which may limit its performance and application in the engineering. Using the reactive molecular dynamics method, we investigate how the mechanical behaviors of the Cu/SiO 2 interface change as it interacts with oxygen impurities. The interfacial oxidation degree could be enhanced as O 2 penetrates into the interface area. This makes the interfacial structure disordered and is not conducive to the survival of Cu−O−Si bondings, which reduces the tensile and shear strengths of the interface. To improve the abrupt bonding property change at the interface and modify the interfacial adhesion properties, O impurities are introduced at the Cu interstitial sites near the interface. By doing so, the interface strength can be significantly enhanced due to the production of typical O−Cu−O bondings while the regular interfacial structure is retained. Meanwhile, the interfacial oxidation also changes the tensile failure site and shearing sliding mode of the interface, i.e., from inside the oxide to between oxide and Cu. The findings of this work may not only advance the understanding of interaction mechanism between oxygen impurities and the Cu/SiO 2 interface but also provide new insights into optimizing the bonding properties of the metal/oxide interface.

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Section: Introductionmentioning

confidence: 99%

Oxygen Impurity-Tuned Structure and Adhesion Properties of the Cu/SiO₂ Interface

Lan,

Yan,

et al. 2024

ACS Appl. Mater. Interfaces

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Tuning Catalytic Activity of CO₂ Hydrogenation to C1 Product via Metal Support Interaction Over Metal/Metal Oxide Supported Catalysts

Wang,

Zhang,

Weng

et al. 2024

ChemSusChem

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The metal supported catalysts are emerging catalysts that are receiving a lot of attention in CO2 hydrogenation to C1 products. Numerous experiments have demonstrated that the support (usually an oxide) is crucial for the catalytic performance. The support metal oxides are used to aid in the homogeneous dispersion of metal particles, prevent agglomeration, and control morphology owing to the metal support interaction (MSI). MSI can efficiently optimize the structural and electronic properties of catalysts and tune the conversion of key reaction intermediates involved in CO2 hydrogenation, thereby enhancing the catalytic performance. There is an increasing attention is being paid to the promotion effects in the catalytic CO2 hydrogenation process. However, a systematically understanding about the effects of MSI on CO2 hydrogenation to C1 products catalytic performance has not been fully studied yet due to the diversities in catalysts and reaction conditions. Hence, the characteristics and modes of MSI in CO2 hydrogenation to C1 products are elaborated in detail in our work.

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Bimetallic oxide electrocatalyst with interfacial structure for enhanced electrocatalytic CO2 reduction

Wang,

Xu,

Wang

et al. 2024

Journal of Alloys and Compounds

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Metal/metal-oxide interface catalysed thermal and electrochemical CO₂ conversion: a perspective from DFT-based studies

Abstract: Converting CO2 to valuable chemicals reduces CO2 emissions and contributes to the “net-zero” goal. This article highlights the crucial role of interfacial sites in effectively catalyzing CO2 activation for thermal and electrochemical CO2 reduction.

Cited by 6 publications

References 118 publications

Oxygen Impurity-Tuned Structure and Adhesion Properties of the Cu/SiO₂ Interface

Oxygen Impurity-Tuned Structure and Adhesion Properties of the Cu/SiO₂ Interface

Tuning Catalytic Activity of CO₂ Hydrogenation to C1 Product via Metal Support Interaction Over Metal/Metal Oxide Supported Catalysts

Bimetallic oxide electrocatalyst with interfacial structure for enhanced electrocatalytic CO2 reduction

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Metal/metal-oxide interface catalysed thermal and electrochemical CO2 conversion: a perspective from DFT-based studies

Abstract: Converting CO2 to valuable chemicals reduces CO2 emissions and contributes to the “net-zero” goal. This article highlights the crucial role of interfacial sites in effectively catalyzing CO2 activation for thermal and electrochemical CO2 reduction.

Cited by 6 publications

References 118 publications

Oxygen Impurity-Tuned Structure and Adhesion Properties of the Cu/SiO2 Interface

Oxygen Impurity-Tuned Structure and Adhesion Properties of the Cu/SiO2 Interface

Tuning Catalytic Activity of CO2 Hydrogenation to C1 Product via Metal Support Interaction Over Metal/Metal Oxide Supported Catalysts

Bimetallic oxide electrocatalyst with interfacial structure for enhanced electrocatalytic CO2 reduction

Contact Info

Product

Resources

About

Metal/metal-oxide interface catalysed thermal and electrochemical CO₂ conversion: a perspective from DFT-based studies

Oxygen Impurity-Tuned Structure and Adhesion Properties of the Cu/SiO₂ Interface

Oxygen Impurity-Tuned Structure and Adhesion Properties of the Cu/SiO₂ Interface

Tuning Catalytic Activity of CO₂ Hydrogenation to C1 Product via Metal Support Interaction Over Metal/Metal Oxide Supported Catalysts