Diego Ontiveros, Sergi Vela, Francesc Viñes, Carmen Sousa
{"title":"调谐二甲氧烯,使其在光催化水分离中发挥作用","authors":"Diego Ontiveros, Sergi Vela, Francesc Viñes, Carmen Sousa","doi":"10.1002/eem2.12774","DOIUrl":null,"url":null,"abstract":"<p>Finding appropriate photocatalysts for solar-driven water (H<sub>2</sub>O) splitting to generate hydrogen (H<sub>2</sub>) fuel is a challenging task, particularly when guided by conventional trial-and-error experimental methods. Here, density functional theory (DFT) is used to explore the MXenes photocatalytic properties, an emerging family of two-dimensional (2D) transition metal carbides and nitrides with chemical formula M<sub><i>n+</i>1</sub>X<sub><i>n</i></sub>T<sub><i>x</i></sub>, known to be semiconductors when having T<sub>x</sub> terminations. More than 4,000 MXene structures have been screened, considering different compositional (M, X, T<sub>x</sub>, and <i>n</i>) and structural (stacking and termination position) factors, to find suitable MXenes with a bandgap in the visible region and band edges that align with the water-splitting half-reaction potentials. Results from bandgap analysis show how, in general, MXenes with <i>n</i> = 1 and transition metals from group III present the most cases with bandgap and promising sizes, with C-MXenes being superior to N-MXenes. From band alignment calculations of candidate systems with a bandgap larger than 1.23 eV, the minimum required for a water-splitting process, Sc<sub>2</sub>CT<sub>2</sub>, Y<sub>2</sub>CT<sub>2</sub> (T<sub>x</sub> = Cl, Br, S, and Se) and Y<sub>2</sub>CI<sub>2</sub> are highlighted as adequate photocatalysts.</p>","PeriodicalId":11554,"journal":{"name":"Energy & Environmental Materials","volume":null,"pages":null},"PeriodicalIF":13.0000,"publicationDate":"2024-06-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/eem2.12774","citationCount":"0","resultStr":"{\"title\":\"Tuning MXenes Towards Their Use in Photocatalytic Water Splitting\",\"authors\":\"Diego Ontiveros, Sergi Vela, Francesc Viñes, Carmen Sousa\",\"doi\":\"10.1002/eem2.12774\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p>Finding appropriate photocatalysts for solar-driven water (H<sub>2</sub>O) splitting to generate hydrogen (H<sub>2</sub>) fuel is a challenging task, particularly when guided by conventional trial-and-error experimental methods. Here, density functional theory (DFT) is used to explore the MXenes photocatalytic properties, an emerging family of two-dimensional (2D) transition metal carbides and nitrides with chemical formula M<sub><i>n+</i>1</sub>X<sub><i>n</i></sub>T<sub><i>x</i></sub>, known to be semiconductors when having T<sub>x</sub> terminations. More than 4,000 MXene structures have been screened, considering different compositional (M, X, T<sub>x</sub>, and <i>n</i>) and structural (stacking and termination position) factors, to find suitable MXenes with a bandgap in the visible region and band edges that align with the water-splitting half-reaction potentials. Results from bandgap analysis show how, in general, MXenes with <i>n</i> = 1 and transition metals from group III present the most cases with bandgap and promising sizes, with C-MXenes being superior to N-MXenes. From band alignment calculations of candidate systems with a bandgap larger than 1.23 eV, the minimum required for a water-splitting process, Sc<sub>2</sub>CT<sub>2</sub>, Y<sub>2</sub>CT<sub>2</sub> (T<sub>x</sub> = Cl, Br, S, and Se) and Y<sub>2</sub>CI<sub>2</sub> are highlighted as adequate photocatalysts.</p>\",\"PeriodicalId\":11554,\"journal\":{\"name\":\"Energy & Environmental Materials\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":13.0000,\"publicationDate\":\"2024-06-27\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"https://onlinelibrary.wiley.com/doi/epdf/10.1002/eem2.12774\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Energy & Environmental Materials\",\"FirstCategoryId\":\"88\",\"ListUrlMain\":\"https://onlinelibrary.wiley.com/doi/10.1002/eem2.12774\",\"RegionNum\":2,\"RegionCategory\":\"材料科学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q1\",\"JCRName\":\"MATERIALS SCIENCE, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Energy & Environmental Materials","FirstCategoryId":"88","ListUrlMain":"https://onlinelibrary.wiley.com/doi/10.1002/eem2.12774","RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q1","JCRName":"MATERIALS SCIENCE, MULTIDISCIPLINARY","Score":null,"Total":0}
Tuning MXenes Towards Their Use in Photocatalytic Water Splitting
Finding appropriate photocatalysts for solar-driven water (H2O) splitting to generate hydrogen (H2) fuel is a challenging task, particularly when guided by conventional trial-and-error experimental methods. Here, density functional theory (DFT) is used to explore the MXenes photocatalytic properties, an emerging family of two-dimensional (2D) transition metal carbides and nitrides with chemical formula Mn+1XnTx, known to be semiconductors when having Tx terminations. More than 4,000 MXene structures have been screened, considering different compositional (M, X, Tx, and n) and structural (stacking and termination position) factors, to find suitable MXenes with a bandgap in the visible region and band edges that align with the water-splitting half-reaction potentials. Results from bandgap analysis show how, in general, MXenes with n = 1 and transition metals from group III present the most cases with bandgap and promising sizes, with C-MXenes being superior to N-MXenes. From band alignment calculations of candidate systems with a bandgap larger than 1.23 eV, the minimum required for a water-splitting process, Sc2CT2, Y2CT2 (Tx = Cl, Br, S, and Se) and Y2CI2 are highlighted as adequate photocatalysts.
期刊介绍:
Energy & Environmental Materials (EEM) is an international journal published by Zhengzhou University in collaboration with John Wiley & Sons, Inc. The journal aims to publish high quality research related to materials for energy harvesting, conversion, storage, and transport, as well as for creating a cleaner environment. EEM welcomes research work of significant general interest that has a high impact on society-relevant technological advances. The scope of the journal is intentionally broad, recognizing the complexity of issues and challenges related to energy and environmental materials. Therefore, interdisciplinary work across basic science and engineering disciplines is particularly encouraged. The areas covered by the journal include, but are not limited to, materials and composites for photovoltaics and photoelectrochemistry, bioprocessing, batteries, fuel cells, supercapacitors, clean air, and devices with multifunctionality. The readership of the journal includes chemical, physical, biological, materials, and environmental scientists and engineers from academia, industry, and policy-making.