Solvent-mediated outer-sphere CO<sub>2</sub> electro-reduction mechanism over the Ag111 surface

Sinha, Vivek; Pidko, Evgeny A.; Khramenkova, Elena

doi:10.1039/d1sc07119j

Cited by 17 publications

(14 citation statements)

References 51 publications

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“…Several remarkable works have successfully exploited the ab initio DFT and ab initio MD to analyze the experimental results. [ 186–188 ] For instance, Ge et al. successfully employed ab initio DFT to screen out a series of transition metal (TM) atoms supported on MoS 2 nanosheets (TM@MoS 2 ).…”

Section: Discussionmentioning

confidence: 99%

“…Several remarkable works have successfully exploited the ab initio DFT and ab initio MD to analyze the experimental results. [186][187][188] For instance, Ge et al successfully employed ab initio DFT to screen out a series of transition metal (TM) atoms supported on MoS 2 nanosheets (TM@MoS 2 ). The ab initio MD was further performed to demonstrate the high thermodynamic stability and excellent electrical conductivity of Re@MoS 2 , which are consistent with the DFT results.…”

Section: Coupling Of Multiscale Theoretical Calculations and Simulationsmentioning

confidence: 99%

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Advancing the Electrochemistry of Gas‐Involved Reactions through Theoretical Calculations and Simulations from Microscopic to Macroscopic

Liu

Wang

et al. 2022

Adv Funct Materials

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Nowadays, gas‐involved electrochemical reactions, such as carbon dioxide reduction reaction (CO2RR), nitrogen reduction reaction (NRR), and hydrogen evolution reaction (HER), have gradually become viable solutions to the global environmental pollution and energy crisis. However, their further development is inseparable from the in‐depth understanding of reaction mechanisms, which are incredibly complicated and cannot be satisfied by experiments alone. In this context, theoretical calculations and simulations are of great significance in establishing composition–structure–activity relationships, providing priceless mechanistic discernment and predicting prospective electrocatalysts and systems. Among them, density functional theory (DFT), molecular dynamics (MD) simulations, and finite element simulation (FES) are emerging as three mature theoretical tools. This paper presents a review of the basic principles and research progress of DFT, MD, and FES to deepen the understanding of CO2RR, NRR, and HER. Some remarkable work around theoretical calculations and simulations are highlighted, including the utilization of DFT to investigate the intrinsic properties of catalysts and MD or FES to restore the whole reaction systems from different temporal and spatial scales. Eventually, to sum up, forward‐looking insights and perspectives on the future optimizations and application modes of the three computational techniques to compensate for their shortcomings and limitations are presented.

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Section: Discussionmentioning

confidence: 99%

Section: Coupling Of Multiscale Theoretical Calculations and Simulationsmentioning

confidence: 99%

Advancing the Electrochemistry of Gas‐Involved Reactions through Theoretical Calculations and Simulations from Microscopic to Macroscopic

Liu

Wang

et al. 2022

Adv Funct Materials

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“…Thus, electrocatalysts that facilitate this pathway are characterized by a good capacity of CO 2 activation and *CO desorption. The most common active metals used for the CO pathway are Au and Ag, which have shown great performance in terms of activity and stability; they are, however, expensive. , Recent research has focused on non-noble metal catalysts for a more economically and sustainable CO production. Zn-based materials have been considerably investigated in recent years, and have shown great promise .…”

Section: Electrochemical Photochemical and Photoelectrochemical React...mentioning

confidence: 99%

New Insights on Catalytic Valorization of Carbon Dioxide by Conventional and Intensified Processes

Olivier

Desgagnés

Mercier

et al. 2023

Ind. Eng. Chem. Res.

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Carbon capture is an emerging technology that is often mentioned as a potential solution to the global warming crisis. However, most of the captured carbon is now treated as waste, discarded, and not used in any meaningful way. On the other hand, from a sustainable development point of view, CO 2 valorization could be a very appealing approach that offers an economic potential when this compound is recycled into valuable chemical products. In this regard, this state-of-the-art review encompasses a wide range of different processes to achieve the conversion of CO 2 into a large variety of products. It does not focus solely on a specific reaction or method, but rather brings different aspects together to provide a far more complete portrait of this emerging subject. Several methods and approaches are discussed, namely thermochemical, electrochemical, photochemical, photoelectrochemical, biochemical, and plasma-assisted conversion. The current state of CO 2 valorization, as well as emerging alternatives and stimulating prospects, was examined, while bearing in mind the realities that limit the application of such technologies. Special emphasis was placed on the optimization of reaction conditions and the development of materials that ensure the best possible production of valuable and environmentally friendly compounds from CO 2 . This review also highlights the challenges related to the application of CO 2 valorization at an industrial scale, which are also important in directing further research in this domain and assessing the prospects of these technologies. Due to the growing number of published papers on the subject, and the limited number of papers offering such a large perspective, we thus believe that this review will be a valuable addition to guide all researchers involved in the field of CO 2 valorization, but also for industrial and political leaders interested in investing in and developing these promising new technologies.

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“…For a comparison, the Ag 111 surface accumulates about −1.3 units of negative Bader charge density in response to 4 K + cations in explicitly modelled layers of water. 28 The water molecules coordinated to the Li point their protons towards the surface.…”

Section: Computational Mechanistic Modellingmentioning

confidence: 99%

Electrochemical nitrogen reduction reaction over gallium – a computational and experimental study

Sinha¹,

Reazie

Şahin

et al. 2023

Faraday Discuss.

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Solvent-mediated outer-sphere CO₂ electro-reduction mechanism over the Ag111 surface

Abstract: Electrocatalytic CO2 reduction reaction (CO2RR) is one of the key technologies of the clean energy economy. Molecular-level understanding of the CO2RR process is instrumental for the better design of electrodes...

Cited by 17 publications

References 51 publications

Advancing the Electrochemistry of Gas‐Involved Reactions through Theoretical Calculations and Simulations from Microscopic to Macroscopic

Advancing the Electrochemistry of Gas‐Involved Reactions through Theoretical Calculations and Simulations from Microscopic to Macroscopic

New Insights on Catalytic Valorization of Carbon Dioxide by Conventional and Intensified Processes

Electrochemical nitrogen reduction reaction over gallium – a computational and experimental study

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Solvent-mediated outer-sphere CO2 electro-reduction mechanism over the Ag111 surface

Abstract: Electrocatalytic CO2 reduction reaction (CO2RR) is one of the key technologies of the clean energy economy. Molecular-level understanding of the CO2RR process is instrumental for the better design of electrodes...

Cited by 17 publications

References 51 publications

Advancing the Electrochemistry of Gas‐Involved Reactions through Theoretical Calculations and Simulations from Microscopic to Macroscopic

Advancing the Electrochemistry of Gas‐Involved Reactions through Theoretical Calculations and Simulations from Microscopic to Macroscopic

New Insights on Catalytic Valorization of Carbon Dioxide by Conventional and Intensified Processes

Electrochemical nitrogen reduction reaction over gallium – a computational and experimental study

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Product

Resources

About

Solvent-mediated outer-sphere CO₂ electro-reduction mechanism over the Ag111 surface