Dual-atom active sites embedded in two-dimensional C2N for efficient CO2 electroreduction: A computational study

Liu, Haimei; Huang, Qingliang; An, Wei; Wang, Yuanqiang; Men, Yongfeng; Liu, Shuang

doi:10.1016/j.jechem.2021.02.007

Cited by 99 publications

(48 citation statements)

References 66 publications

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“…Adjusting the coordination environment of single-atom catalysts and changing the electronic structure of the central atom can change the selectivity of the product and generate hydrocarbons other than CO [91]. The mono-atomic catalyst loaded on modified or doped carbon-based graphene shows superior electrochemical performance and can efficiently electrocatalyze CO 2 RR [92].…”

Section: Co 2 Reduction Reactionmentioning

confidence: 99%

Research Progress and Application of Single-Atom Catalysts: A Review

Wang²,

Liu

et al. 2021

Molecules

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Due to excellent performance properties such as strong activity and high selectivity, single-atom catalysts have been widely used in various catalytic reactions. Exploring the application of single-atom catalysts and elucidating their reaction mechanism has become a hot area of research. This article first introduces the structure and characteristics of single-atom catalysts, and then reviews recent preparation methods, characterization techniques, and applications of single-atom catalysts, including their application potential in electrochemistry and photocatalytic reactions. Finally, application prospects and future development directions of single-atom catalysts are outlined.

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Section: Co 2 Reduction Reactionmentioning

confidence: 99%

Research Progress and Application of Single-Atom Catalysts: A Review

Wang²,

Liu

et al. 2021

Molecules

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“…26 DACs show great potential to form C 2 products because the double active sites facilitate the activation of CO 2 molecules and C-C coupling. 27 C 2 H 4 was synthesized on FeCo@C 2 N and FeFe@C 2 N catalysts at low limiting potentials of À0.63 V and À0.76 V. 28 Han et al 29 constructed a CeO 2 /CuO catalyst to promote the C-C coupling reaction, which resulted in signicant selective and active C 2 products. However, the high surface free energy of a single atom causes it to readily agglomerate.…”

Section: Introductionmentioning

confidence: 99%

Understanding the water molecule effect in metal-free B-based electrocatalysts for electrochemical CO₂ reduction

Meng

Shen

et al. 2022

J. Mater. Chem. A

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“…The binding mechanism of *CO was also speculated to be controlled by 5σ electron donation of *CO, which required the considerable unoccupied 3 d states of M 2 sites. Thus, the FeCo@C 2 N and FeFe@C 2 N had the lowest limiting potential (U L ) of −0.63 and −0.76 V (Figure 25H), respectively, and were predicted to be the most promising DACs for the production of C 2 H 4 , while CuCo@C 2 N (U L : −0.70 V) was for the CH 4 production 288 …”

Section: Co2 Reduction Performance Of Carbon Nitride Allotrope‐based Photocatalystsmentioning

confidence: 99%

“…(D) Diagram of CO 2 adsorbed on M 2 @C 2 N and the charge‐density‐difference isosurface for (E) FeFe@C 2 N, (F) FeCo@C 2 N, and (G) CuCo@C 2 N (yellow: charge accumulation; cyan: charge depletion). (H) Volcano curve plot of limiting potential (U L ) for CO 2 ‐to‐C 2 H 2 production as a function of binding energy of co‐adsorbed *CO‐*CO. Reproduced with permission from Reference 288. Copyright 2021, Elsevier.…”

Section: Co2 Reduction Performance Of Carbon Nitride Allotrope‐based ...mentioning

confidence: 99%

Solar‐powered chemistry: Engineering low‐dimensional carbon nitride‐based nanostructures for selective CO₂ conversion to C₁C₂ products

Foo

Ong

2022

InfoMat

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CO2 capture and conversion has been prospected as an auspicious technology to simultaneously tackle the rise in global CO2 emission and produce value‐added fuels with the goal of accomplishing carbon neutrality. A sustainable route to achieve this is via the utilization of solar energy, thereby harnessing the abundant and nonexhaustive resource to shift our reliance away from rapidly depleting fossil fuels. Graphitic carbon nitride (g‐C3N4) and its allotrope have earned its rank as a fascinating metal‐free photocatalyst due to its superior stability, high surface‐area‐to‐volume ratio, and tunable surface engineering. By leveraging these properties, robust carbon nitride‐based nanostructures are engineered for photocatalytic CO2 conversion to energy‐rich C1C2 product, which is indispensable in the chemical industry. Thus, this review presents the latest panorama of experimental and computational research on tuning the local electronic, surface chemical coordination environment, charge dynamics and optical properties of low‐dimensional carbon nitride and its allotropes toward highly selective and efficient CO2 photoconversion. To name a few, structural engineering, point‐defect engineering, heterojunction construction, and cocatalyst loading. To advance this frontier, critical insights are elucidated to establish the structure‐performance relationship and unravel primary factors dictating the selectivity of C1C2 molecules from CO2 reduction. External‐field assisted photocatalysis such as with electric (photoelectro‐) and heat (photothermal) is discussed to uncover the synergistic contributions that drive the development in photochemistry. Last, future challenges and prospects are outlined for the potential application of solar‐driven CO2 conversion, along with the scale‐up strategy from the economic viewpoint toward the rational development of high‐efficiency carbon nitride catalysts.

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Dual-atom active sites embedded in two-dimensional C2N for efficient CO2 electroreduction: A computational study

Cited by 99 publications

References 66 publications

Research Progress and Application of Single-Atom Catalysts: A Review

Research Progress and Application of Single-Atom Catalysts: A Review

Understanding the water molecule effect in metal-free B-based electrocatalysts for electrochemical CO₂ reduction

Solar‐powered chemistry: Engineering low‐dimensional carbon nitride‐based nanostructures for selective CO₂ conversion to C₁C₂ products

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Dual-atom active sites embedded in two-dimensional C2N for efficient CO2 electroreduction: A computational study

Cited by 99 publications

References 66 publications

Research Progress and Application of Single-Atom Catalysts: A Review

Research Progress and Application of Single-Atom Catalysts: A Review

Understanding the water molecule effect in metal-free B-based electrocatalysts for electrochemical CO2 reduction

Solar‐powered chemistry: Engineering low‐dimensional carbon nitride‐based nanostructures for selective CO2 conversion to C1C2 products

Contact Info

Product

Resources

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Understanding the water molecule effect in metal-free B-based electrocatalysts for electrochemical CO₂ reduction

Solar‐powered chemistry: Engineering low‐dimensional carbon nitride‐based nanostructures for selective CO₂ conversion to C₁C₂ products