光催化水裂解范德华异质结构计算设计研究进展

IF 9.5 2区 材料科学 Q1 CHEMISTRY, PHYSICAL
Ramandeep Singh, Pooja Jamdagni, Ashok Kumar, K. Tankeshwar and Ravindra Pandey
{"title":"光催化水裂解范德华异质结构计算设计研究进展","authors":"Ramandeep Singh, Pooja Jamdagni, Ashok Kumar, K. Tankeshwar and Ravindra Pandey","doi":"10.1039/D5TA02722E","DOIUrl":null,"url":null,"abstract":"<p >Light-driven photocatalytic water splitting is a promising approach to renewable hydrogen production, driven by the increasing global energy demand. van der Waals (vdW) heterostructures have recently emerged as leading materials for next-generation photocatalysts, offering tunable electronic properties and band alignments. This review examines recent progress in vdW heterostructures fabricated from graphitic carbon nitride, transition metal dichalcogenides, black phosphorus, M-Xenes, and layered double hydroxides. We highlight their potential for high solar-to-hydrogen efficiency, facilitated by superior charge separation, enhanced light absorption, and improved carrier utilization. Compared to the type-II mechanism, the direct Z-scheme mechanism in these heterostructures promotes effective electron–hole pair separation, reducing recombination rates and enhancing photocatalytic performance. We also discuss the impact of band gap tunability, stacking patterns, rotational angles, interlayer interactions, and defects in enhancing the efficiency of these heterostructures as photocatalysts. Furthermore, we explore strategies for improving their photocatalytic performance through surface engineering, including doping and co-doping methods. Finally, we examine the potential of machine learning to accelerate the discovery of these heterostructures and propose future research directions for vdW heterostructures in photocatalytic water splitting.</p>","PeriodicalId":82,"journal":{"name":"Journal of Materials Chemistry A","volume":" 34","pages":" 27855-27906"},"PeriodicalIF":9.5000,"publicationDate":"2025-07-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Advances in computational design of van der Waals heterostructures for photocatalytic water splitting\",\"authors\":\"Ramandeep Singh, Pooja Jamdagni, Ashok Kumar, K. Tankeshwar and Ravindra Pandey\",\"doi\":\"10.1039/D5TA02722E\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p >Light-driven photocatalytic water splitting is a promising approach to renewable hydrogen production, driven by the increasing global energy demand. van der Waals (vdW) heterostructures have recently emerged as leading materials for next-generation photocatalysts, offering tunable electronic properties and band alignments. This review examines recent progress in vdW heterostructures fabricated from graphitic carbon nitride, transition metal dichalcogenides, black phosphorus, M-Xenes, and layered double hydroxides. We highlight their potential for high solar-to-hydrogen efficiency, facilitated by superior charge separation, enhanced light absorption, and improved carrier utilization. Compared to the type-II mechanism, the direct Z-scheme mechanism in these heterostructures promotes effective electron–hole pair separation, reducing recombination rates and enhancing photocatalytic performance. We also discuss the impact of band gap tunability, stacking patterns, rotational angles, interlayer interactions, and defects in enhancing the efficiency of these heterostructures as photocatalysts. Furthermore, we explore strategies for improving their photocatalytic performance through surface engineering, including doping and co-doping methods. Finally, we examine the potential of machine learning to accelerate the discovery of these heterostructures and propose future research directions for vdW heterostructures in photocatalytic water splitting.</p>\",\"PeriodicalId\":82,\"journal\":{\"name\":\"Journal of Materials Chemistry A\",\"volume\":\" 34\",\"pages\":\" 27855-27906\"},\"PeriodicalIF\":9.5000,\"publicationDate\":\"2025-07-28\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of Materials Chemistry A\",\"FirstCategoryId\":\"88\",\"ListUrlMain\":\"https://pubs.rsc.org/en/content/articlelanding/2025/ta/d5ta02722e\",\"RegionNum\":2,\"RegionCategory\":\"材料科学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q1\",\"JCRName\":\"CHEMISTRY, PHYSICAL\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Materials Chemistry A","FirstCategoryId":"88","ListUrlMain":"https://pubs.rsc.org/en/content/articlelanding/2025/ta/d5ta02722e","RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q1","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
引用次数: 0

摘要

在全球能源需求不断增长的推动下,光催化水分解是一种很有前途的可再生制氢方法。范德华(vdW)异质结构最近成为下一代光催化剂的主要材料,具有可调谐的电子性能和能带对准。本文综述了由石墨氮化碳、过渡金属二硫族化物、黑磷、M-Xenes和层状双氢氧化物制备的vdW异质结构的最新进展。我们强调了它们在高太阳能制氢效率方面的潜力,这得益于卓越的电荷分离、增强的光吸收和改进的载流子利用率。与ii型机制相比,这些异质结构中的直接Z-scheme机制促进了有效的电子-空穴对分离,降低了重组速率,提高了光催化性能。我们还讨论了带隙可调性、堆叠模式、旋转角度、层间相互作用和缺陷对提高这些异质结构光催化剂效率的影响。此外,我们还探索了通过表面工程来提高其光催化性能的策略,包括掺杂和共掺杂方法。最后,我们研究了机器学习加速发现这些异质结构的潜力,并提出了vdW异质结构在光催化水分解中的未来研究方向。
本文章由计算机程序翻译,如有差异,请以英文原文为准。

Advances in computational design of van der Waals heterostructures for photocatalytic water splitting

Advances in computational design of van der Waals heterostructures for photocatalytic water splitting

Advances in computational design of van der Waals heterostructures for photocatalytic water splitting

Light-driven photocatalytic water splitting is a promising approach to renewable hydrogen production, driven by the increasing global energy demand. van der Waals (vdW) heterostructures have recently emerged as leading materials for next-generation photocatalysts, offering tunable electronic properties and band alignments. This review examines recent progress in vdW heterostructures fabricated from graphitic carbon nitride, transition metal dichalcogenides, black phosphorus, M-Xenes, and layered double hydroxides. We highlight their potential for high solar-to-hydrogen efficiency, facilitated by superior charge separation, enhanced light absorption, and improved carrier utilization. Compared to the type-II mechanism, the direct Z-scheme mechanism in these heterostructures promotes effective electron–hole pair separation, reducing recombination rates and enhancing photocatalytic performance. We also discuss the impact of band gap tunability, stacking patterns, rotational angles, interlayer interactions, and defects in enhancing the efficiency of these heterostructures as photocatalysts. Furthermore, we explore strategies for improving their photocatalytic performance through surface engineering, including doping and co-doping methods. Finally, we examine the potential of machine learning to accelerate the discovery of these heterostructures and propose future research directions for vdW heterostructures in photocatalytic water splitting.

求助全文
通过发布文献求助,成功后即可免费获取论文全文。 去求助
来源期刊
Journal of Materials Chemistry A
Journal of Materials Chemistry A CHEMISTRY, PHYSICAL-ENERGY & FUELS
CiteScore
19.50
自引率
5.00%
发文量
1892
审稿时长
1.5 months
期刊介绍: The Journal of Materials Chemistry A, B & C covers a wide range of high-quality studies in the field of materials chemistry, with each section focusing on specific applications of the materials studied. Journal of Materials Chemistry A emphasizes applications in energy and sustainability, including topics such as artificial photosynthesis, batteries, and fuel cells. Journal of Materials Chemistry B focuses on applications in biology and medicine, while Journal of Materials Chemistry C covers applications in optical, magnetic, and electronic devices. Example topic areas within the scope of Journal of Materials Chemistry A include catalysis, green/sustainable materials, sensors, and water treatment, among others.
×
引用
GB/T 7714-2015
复制
MLA
复制
APA
复制
导出至
BibTeX EndNote RefMan NoteFirst NoteExpress
×
提示
您的信息不完整,为了账户安全,请先补充。
现在去补充
×
提示
您因"违规操作"
具体请查看互助需知
我知道了
×
提示
确定
请完成安全验证×
copy
已复制链接
快去分享给好友吧!
我知道了
右上角分享
点击右上角分享
0
联系我们:info@booksci.cn Book学术提供免费学术资源搜索服务,方便国内外学者检索中英文文献。致力于提供最便捷和优质的服务体验。 Copyright © 2023 布克学术 All rights reserved.
京ICP备2023020795号-1
ghs 京公网安备 11010802042870号
Book学术文献互助
Book学术文献互助群
群 号:604180095
Book学术官方微信