Cu<sub>3</sub>N nanoparticles with both (100) and (111) facets for enhancing the selectivity and activity of CO<sub>2</sub> electroreduction to ethylene

Wang, Hongzhi; Bi, Xinze; Zhao, Yuezhu; Yang, Zhongxue; Wang, Zhaoliang; Wu, Mingbo

doi:10.1039/d2nj02175g

Cited by 9 publications

(4 citation statements)

References 43 publications

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“…They are a class of interstitial compounds in which the nitrogen atoms are integrated into the interstitial sites of the parent metals resulting in possessing exceptional properties such as high electrical conductivity, chemical stability, electrocatalytic activity, and mechanical robustness . Recently, TMNs have received much attention in electrocatalytic applications, including oxygen evolution/reduction reaction (OER/ORR), , hydrogen evolution/oxidation reaction (HER/HOR), , and nitrogen fixation reactions. , However, TMNs are relatively a new class of materials for CO 2 RR and less attention has been paid to their applications in CO 2 RR. ,− Wang et al recently reported high CO 2 RR selectivity to C 2 H 4 at −0.8 V (vs reversible hydrogen electrode (RHE)) with a Faradaic efficiency of 61.1% using Cu 3 N nanoparticles as catalysts. Yin et al .…”

Section: Introductionmentioning

confidence: 99%

Combined High-Throughput DFT and ML Screening of Transition Metal Nitrides for Electrochemical CO₂ Reduction

et al. 2023

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The electrochemical reduction of CO2 (CO2RR) using renewable electricity has the potential to reduce atmospheric CO2 levels while producing valuable chemicals and fuels. However, the practical implementation of this technology is limited by the activity, selectivity, and stability of catalyst materials. In this study, we employ high-throughput density functional theory (DFT) calculations to screen ∼800 transition metal nitrides and identify potential catalysts for CO2RR. The stability and activity of the screened materials were thoroughly evaluated via thermodynamic analysis, revealing Co, Cr, and Ti transition metal nitrides as the most promising candidates. Additionally, we conduct a feature importance analysis using machine learning (ML) regression models for binding energy prediction and determine the primary factors influencing the stability of catalysts. We show that the group number of metals has a significant impact on the binding energy of *OH and thus on the stability of the catalysts. We anticipate that this combined approach of high-throughput DFT screening and design strategy derived from ML regression analysis could effectively lead to the discovery of improved energy materials.

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Section: Introductionmentioning

confidence: 99%

Combined High-Throughput DFT and ML Screening of Transition Metal Nitrides for Electrochemical CO₂ Reduction

et al. 2023

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“…The combustion of fossil fuels results in the annual release of significant amounts of carbon dioxide (CO 2 ) into the atmosphere, intensifying the greenhouse effect and ocean acidification. [1][2][3] On the other hand, CO 2 is also a bountiful carbon source widely present in the atmosphere. Using renewable clean energy, such as solar energy, to convert CO 2 into high value-added chemicals can promote the carbon cycle, which is helpful to solve the greenhouse effect and energy shortage.…”

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Tandem catalysts CuSe/Au_X for increasing local *CO concentration to promote the photocatalytic CO₂ reduction to C₂H₄

Yan,

Wang,

et al. 2023

Electron

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It is highly desired yet challenging to strategically steer CO2 reduction reaction (CO2RR) toward ethylene (C2H4) with high activity under visible light irradiation. The key to achieving this goal is increasing the local *CO concentration on the catalyst surface and promoting the C‐C coupling progress. Here, we prepare tandem catalysts of CuSe/AuX to realize the photocatalytic reduction of CO2 to C2H4 with high activity. Under light irradiation, the loaded Au NPs are used to activate and transfer CO2 to *CO. The generated *CO intermediate could migrate to the surface of CuSe and cause the C‐C coupling process. Moreover, the theoretical calculation results show that the transport process of *CO from Au NPs to CuSe is spontaneous, which plays a critical role in guaranteeing the high concentration of *CO intermediate on the surface of CuSe. This work not only reveals the effect of tandem catalysis on CO2RR to C2 products but also explores the most suitable tandem catalyst to produce C2H4 with high activity by adjusting the loading amounts of Au NPs. Thus, it provides a way to adjust the Cu‐based catalyst used in the production of C2 products by photocatalytic CO2RR, which may attract extensive attention in the field.

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“…A shape anisotropic catalyst, which has exposed facets with different work functions, will naturally have excellent carrier separation driving force. 21–25 Under such internal electric field (IEF), photogenerated electron-hole pairs will be spatially separated on different crystal planes, suppressing surface recombination and more efficiently leading to a selective regional photoinduced reaction. 26–28 Some semiconductors were synthesized with this purpose.…”

Section: Introductionmentioning

confidence: 99%

An efficient hydrogen evolution photocatalyst of Rh@Cr₂O₃-loaded PbMoO₄ twenty-six facet polyhedrons

Zhang

Jin

et al. 2022

New J. Chem.

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Cu₃N nanoparticles with both (100) and (111) facets for enhancing the selectivity and activity of CO₂ electroreduction to ethylene

Abstract: CO2 electroreduction to high value-added chemicals is a prospective approach to realize the utilization of CO2 resources and mitigate the greenhouse effect. Ethylene (C2H4), as an important chemical materials, is...

Cited by 9 publications

References 43 publications

Combined High-Throughput DFT and ML Screening of Transition Metal Nitrides for Electrochemical CO₂ Reduction

Combined High-Throughput DFT and ML Screening of Transition Metal Nitrides for Electrochemical CO₂ Reduction

Tandem catalysts CuSe/Au_X for increasing local *CO concentration to promote the photocatalytic CO₂ reduction to C₂H₄

An efficient hydrogen evolution photocatalyst of Rh@Cr₂O₃-loaded PbMoO₄ twenty-six facet polyhedrons

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Cu3N nanoparticles with both (100) and (111) facets for enhancing the selectivity and activity of CO2 electroreduction to ethylene

Abstract: CO2 electroreduction to high value-added chemicals is a prospective approach to realize the utilization of CO2 resources and mitigate the greenhouse effect. Ethylene (C2H4), as an important chemical materials, is...

Cited by 9 publications

References 43 publications

Combined High-Throughput DFT and ML Screening of Transition Metal Nitrides for Electrochemical CO2 Reduction

Combined High-Throughput DFT and ML Screening of Transition Metal Nitrides for Electrochemical CO2 Reduction

Tandem catalysts CuSe/AuX for increasing local *CO concentration to promote the photocatalytic CO2 reduction to C2H4

An efficient hydrogen evolution photocatalyst of Rh@Cr2O3-loaded PbMoO4 twenty-six facet polyhedrons

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Cu₃N nanoparticles with both (100) and (111) facets for enhancing the selectivity and activity of CO₂ electroreduction to ethylene

Combined High-Throughput DFT and ML Screening of Transition Metal Nitrides for Electrochemical CO₂ Reduction

Combined High-Throughput DFT and ML Screening of Transition Metal Nitrides for Electrochemical CO₂ Reduction

Tandem catalysts CuSe/Au_X for increasing local *CO concentration to promote the photocatalytic CO₂ reduction to C₂H₄

An efficient hydrogen evolution photocatalyst of Rh@Cr₂O₃-loaded PbMoO₄ twenty-six facet polyhedrons