Two-dimensional C20-based monolayers and heterostructures for photocatalytic overall water splitting
Abstract C20, as the smallest carbon cage, possesses unique properties but has not been extensively explored for photocatalytic overall water splitting. This study proposes three two-dimensional (2D) C20-based monolayers (α-C20, β-C20, and γ-C20) as potential photocatalysts for efficient water split...
Saved in:
| Main Authors: | , , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Nature Portfolio
2025-04-01
|
| Series: | npj 2D Materials and Applications |
| Online Access: | https://doi.org/10.1038/s41699-025-00545-5 |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| _version_ | 1849734851251404800 |
|---|---|
| author | Miao Liu Chuan-Lu Yang Xiaohu Li Li-Bo Zhan Yongqing Li |
| author_facet | Miao Liu Chuan-Lu Yang Xiaohu Li Li-Bo Zhan Yongqing Li |
| author_sort | Miao Liu |
| collection | DOAJ |
| description | Abstract C20, as the smallest carbon cage, possesses unique properties but has not been extensively explored for photocatalytic overall water splitting. This study proposes three two-dimensional (2D) C20-based monolayers (α-C20, β-C20, and γ-C20) as potential photocatalysts for efficient water splitting with direct Z-scheme. α-C20 monolayer has ideal band edges for hydrogen evolution reaction (HER) with a Gibbs free energy of 0.0147 eV. GeS2/α-C20, MoS2/β-C20, SnS2/β-C20, and SnSSe/β-C20 heterostructures are developed. However, γ-C20-based heterostructures did not meet the Z-scheme requirements. Notably, the solar-to-hydrogen (STH) efficiency for the SnSSe/β-C20 heterostructure can reach 27.54%. The favorable Gibbs free energies indicate that both HER and oxygen evolution reaction (OER) can occur spontaneously within suitable pH ranges. Nonadiabatic molecular dynamics simulations show that the lifetimes of photoexcited carriers in the GeS2/α-C20 heterostructure are in the nanosecond range, suggesting robust photocatalytic activity. These results offer valuable insights into the potential of C20-based photocatalysts for water-splitting applications. |
| format | Article |
| id | doaj-art-04db61a15ce648f0bbca49c8529a87b8 |
| institution | DOAJ |
| issn | 2397-7132 |
| language | English |
| publishDate | 2025-04-01 |
| publisher | Nature Portfolio |
| record_format | Article |
| series | npj 2D Materials and Applications |
| spelling | doaj-art-04db61a15ce648f0bbca49c8529a87b82025-08-20T03:07:41ZengNature Portfolionpj 2D Materials and Applications2397-71322025-04-019111210.1038/s41699-025-00545-5Two-dimensional C20-based monolayers and heterostructures for photocatalytic overall water splittingMiao Liu0Chuan-Lu Yang1Xiaohu Li2Li-Bo Zhan3Yongqing Li4School of Physics, Liaoning UniversitySchool of Physics and Optoelectronic Engineering, Ludong UniversityXinjiang Astronomical Observatory, Chinese Academy of SciencesBasic Medical College, Binzhou Medical UniversitySchool of Physics, Liaoning UniversityAbstract C20, as the smallest carbon cage, possesses unique properties but has not been extensively explored for photocatalytic overall water splitting. This study proposes three two-dimensional (2D) C20-based monolayers (α-C20, β-C20, and γ-C20) as potential photocatalysts for efficient water splitting with direct Z-scheme. α-C20 monolayer has ideal band edges for hydrogen evolution reaction (HER) with a Gibbs free energy of 0.0147 eV. GeS2/α-C20, MoS2/β-C20, SnS2/β-C20, and SnSSe/β-C20 heterostructures are developed. However, γ-C20-based heterostructures did not meet the Z-scheme requirements. Notably, the solar-to-hydrogen (STH) efficiency for the SnSSe/β-C20 heterostructure can reach 27.54%. The favorable Gibbs free energies indicate that both HER and oxygen evolution reaction (OER) can occur spontaneously within suitable pH ranges. Nonadiabatic molecular dynamics simulations show that the lifetimes of photoexcited carriers in the GeS2/α-C20 heterostructure are in the nanosecond range, suggesting robust photocatalytic activity. These results offer valuable insights into the potential of C20-based photocatalysts for water-splitting applications.https://doi.org/10.1038/s41699-025-00545-5 |
| spellingShingle | Miao Liu Chuan-Lu Yang Xiaohu Li Li-Bo Zhan Yongqing Li Two-dimensional C20-based monolayers and heterostructures for photocatalytic overall water splitting npj 2D Materials and Applications |
| title | Two-dimensional C20-based monolayers and heterostructures for photocatalytic overall water splitting |
| title_full | Two-dimensional C20-based monolayers and heterostructures for photocatalytic overall water splitting |
| title_fullStr | Two-dimensional C20-based monolayers and heterostructures for photocatalytic overall water splitting |
| title_full_unstemmed | Two-dimensional C20-based monolayers and heterostructures for photocatalytic overall water splitting |
| title_short | Two-dimensional C20-based monolayers and heterostructures for photocatalytic overall water splitting |
| title_sort | two dimensional c20 based monolayers and heterostructures for photocatalytic overall water splitting |
| url | https://doi.org/10.1038/s41699-025-00545-5 |
| work_keys_str_mv | AT miaoliu twodimensionalc20basedmonolayersandheterostructuresforphotocatalyticoverallwatersplitting AT chuanluyang twodimensionalc20basedmonolayersandheterostructuresforphotocatalyticoverallwatersplitting AT xiaohuli twodimensionalc20basedmonolayersandheterostructuresforphotocatalyticoverallwatersplitting AT libozhan twodimensionalc20basedmonolayersandheterostructuresforphotocatalyticoverallwatersplitting AT yongqingli twodimensionalc20basedmonolayersandheterostructuresforphotocatalyticoverallwatersplitting |