Anchored Cu single atoms on porous g-C3N4 for superior photocatalytic H2 evolution from water splitting

Zhou, Tong; Wei, Hongping; Xiao, B.L.; Lv, Tianping; Duan, Liangfei; Lu, Qianqian; Zhang, Jin; Liu, Qingju

doi:10.1039/d3ra00775h

Cited by 12 publications

(5 citation statements)

References 63 publications

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“…Cu-g-C 3 N 4 and Fe-centered systems supported by carbon nitride emerge as optimal catalyst candidates, which have also been prepared and show promising performance as HER catalysts. 19,54,55 Specifically, the coordination number of the Cu atom was characterized as 3, aligning with the simulation results of the Cu-g-C 3 N 4 model. In addition to the synthesized species, V-CN-N 4 may also serve as a potential candidate for HER catalyst.…”

Section: Resultssupporting

confidence: 75%

“…In experiments, the conductivity of carbon nitride-based SACs may remain largely unaffected before and after metal incorporation. 19,51,52 The disparities between the calculations and experiments could be attributed to two reasons: first, the GGA-functional used in the calculations normally underestimates the band gap; 53 second, all the nanopores in the simulation model are filled with metal atoms, whereas the filling rate should be much lower in the real SACs. We should note that some systems containing Fe, Co, and Ni are magnetic.…”

Section: Resultsmentioning

confidence: 99%

“…18 Zhou et al synthesized a g-C 3 N 4 -based photocatalyst with anchored copper single atoms, exhibiting an impressive HER rate of 2142.4 mmol h −1 g −1 and good stability. 19 Zhao et al combined experimental and computational investigation into the photocatalytic reduction of CO 2 to CO by using single-atom iron-loaded g-C 3 N 4 . 20 To elucidate the structure−property relationship of these g-C 3 N 4 -supported materials, theoretical simulations have been carried out.…”

Section: Introductionmentioning

confidence: 99%

“…Furthermore, owing to the nontoxicity, cost-effectiveness, suitable bandgap, and inherent stability, transition metal-incorporated g-C 3 N 4 has garnered substantial attention as photocatalyst for various reactions. − For instance, Maeda et al deposited Pt, Pb, Rh, and Ru onto g-C 3 N 4 for the reduction of H 2 O to produce H 2 under visible light irradiation . Zhou et al synthesized a g-C 3 N 4 -based photocatalyst with anchored copper single atoms, exhibiting an impressive HER rate of 2142.4 mmol h –1 g –1 and good stability . Zhao et al combined experimental and computational investigation into the photocatalytic reduction of CO 2 to CO by using single-atom iron-loaded g-C 3 N 4 …”

Section: Introductionmentioning

confidence: 99%

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A New Model of Carbon Nitride as a Substrate to Support Single Metal Atom

Pan,

Deng,

Chen

et al. 2024

J. Phys. Chem. C

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Carbon nitrides are commonly employed as substrates to anchor single metal atoms. Numerous theoretical studies have previously characterized these single-atom systems using the pristine g-C 3 N 4 structure, featuring a C 6 N 7 motif. However, the relatively large pores in g-C 3 N 4 may not effectively coordinate with metal cations, resulting in discordance with the coordination environment determined by experimental characterization. In this study, we introduce a novel model denoted as CN-N 4 , which preserves the essential g-C 3 N 4 motif, while offering four nitrogen sites for metal binding. Compared with g-C 3 N 4 , the binding affinity between the metal and this new substrate model is significantly enhanced, similar to that of a commonly studied nitrogen-doped graphene model (N-gra). Additionally, we have assessed the catalytic performance in various reactions, including the hydrogen evolution reaction (HER), carbon dioxide reduction reaction (CO 2 RR), and oxygen reduction reaction (ORR). The CN-N 4 -supported system exhibits activity comparable to that of the corresponding N-gra-supported species. Fe-and Co-centered SACs can be promising catalysts for ORR, and relatively stable Cu-g-C 3 N 4 is active to HER and CO 2 RR, consistent with reported experiments. In addition, V-CN-N 4 and Rh-CN-N 4 are predicted to be candidates to catalyze the HER and ORR, respectively. We suggest that the CN-N 4 model aptly captures the local structure of carbon nitride-based materials with a high coordination number, providing an alternative foundation for investigating the reaction mechanisms of these single-atom catalysts.

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Section: Resultssupporting

confidence: 75%

Section: Resultsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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A New Model of Carbon Nitride as a Substrate to Support Single Metal Atom

Pan,

Deng,

Chen

et al. 2024

J. Phys. Chem. C

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show abstract

“… 19 Among the various materials used for photocatalysis, graphitic carbon nitride (g-C 3 N 4 ) has garnered extensive attention on account of its low cost and visible light response. 20 As a non-metallic semiconductor composed solely of carbon and nitrogen element, g-C 3 N 4 has a band gap of about 2.7 eV. 21 This non-metallic material exhibits excellent stability and resistance to acids, alkalis, and photo-corrosion.…”

Section: Introductionmentioning

confidence: 99%