Zhiqi Wang, Jianan Su, Duo Feng, Yufang Yao, Yujing Yan, Yanjie Cui, Gian-Marco Rignanese, Hideo Hosono, Junjie Wang
{"title":"发现双金属六方 MBene Mo2ErB3T2.5（T = O、F 和 Cl）","authors":"Zhiqi Wang, Jianan Su, Duo Feng, Yufang Yao, Yujing Yan, Yanjie Cui, Gian-Marco Rignanese, Hideo Hosono, Junjie Wang","doi":"10.1002/smll.202407100","DOIUrl":null,"url":null,"abstract":"Exfoliation from quaternary hexagonal MAB (<i>h</i>-MAB) phases has been suggested as a method for producing 2D in-plane ordered MBenes (<i>i</i>-MBenes) with the general formula (M′<sub>2/3</sub>M″<sub>1/3</sub>)<sub>2</sub>AB<sub>2</sub>. However, experimental realization of defect-free <i>i</i>-MBenes has not been achieved yet due to the absence of a suitable parent quaternary <i>h</i>-MAB phase. In this study, a machine learning (ML) model is used to predict the stability of 15771 quaternary <i>h</i>-MAB phases generated by considering 33 transition metals for the M site and 16 <i>p</i>-block elements for the A site. Out of these compounds, only 195 are identified as potentially stable. Subsequent high-precision first-principles calculations confirm that 47 of them exhibit both thermodynamic and dynamic stability. Their potential for exfoliation into bimetallic <i>i</i>-MBenes is investigated by bonding analysis. Leveraging these theoretical insights, a bimetallic <i>i</i>-MBene is successfully synthesized, namely 2D Mo<sub>2</sub>ErB<sub>3</sub>T<sub>2.5</sub> (T = F, Cl and O). Further experimental scrutiny reveals its excellent performance for the hydrogen evolution reaction (HER), highlighting the application potential of bimetallic <i>i</i>-MBenes.","PeriodicalId":228,"journal":{"name":"Small","volume":null,"pages":null},"PeriodicalIF":13.0000,"publicationDate":"2024-09-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Discovery of Bimetallic Hexagonal MBene Mo2ErB3T2.5 (T = O, F, and Cl)\",\"authors\":\"Zhiqi Wang, Jianan Su, Duo Feng, Yufang Yao, Yujing Yan, Yanjie Cui, Gian-Marco Rignanese, Hideo Hosono, Junjie Wang\",\"doi\":\"10.1002/smll.202407100\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"Exfoliation from quaternary hexagonal MAB (<i>h</i>-MAB) phases has been suggested as a method for producing 2D in-plane ordered MBenes (<i>i</i>-MBenes) with the general formula (M′<sub>2/3</sub>M″<sub>1/3</sub>)<sub>2</sub>AB<sub>2</sub>. However, experimental realization of defect-free <i>i</i>-MBenes has not been achieved yet due to the absence of a suitable parent quaternary <i>h</i>-MAB phase. In this study, a machine learning (ML) model is used to predict the stability of 15771 quaternary <i>h</i>-MAB phases generated by considering 33 transition metals for the M site and 16 <i>p</i>-block elements for the A site. Out of these compounds, only 195 are identified as potentially stable. Subsequent high-precision first-principles calculations confirm that 47 of them exhibit both thermodynamic and dynamic stability. Their potential for exfoliation into bimetallic <i>i</i>-MBenes is investigated by bonding analysis. Leveraging these theoretical insights, a bimetallic <i>i</i>-MBene is successfully synthesized, namely 2D Mo<sub>2</sub>ErB<sub>3</sub>T<sub>2.5</sub> (T = F, Cl and O). Further experimental scrutiny reveals its excellent performance for the hydrogen evolution reaction (HER), highlighting the application potential of bimetallic <i>i</i>-MBenes.\",\"PeriodicalId\":228,\"journal\":{\"name\":\"Small\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":13.0000,\"publicationDate\":\"2024-09-30\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Small\",\"FirstCategoryId\":\"88\",\"ListUrlMain\":\"https://doi.org/10.1002/smll.202407100\",\"RegionNum\":2,\"RegionCategory\":\"材料科学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q1\",\"JCRName\":\"CHEMISTRY, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Small","FirstCategoryId":"88","ListUrlMain":"https://doi.org/10.1002/smll.202407100","RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q1","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}
Discovery of Bimetallic Hexagonal MBene Mo2ErB3T2.5 (T = O, F, and Cl)
Exfoliation from quaternary hexagonal MAB (h-MAB) phases has been suggested as a method for producing 2D in-plane ordered MBenes (i-MBenes) with the general formula (M′2/3M″1/3)2AB2. However, experimental realization of defect-free i-MBenes has not been achieved yet due to the absence of a suitable parent quaternary h-MAB phase. In this study, a machine learning (ML) model is used to predict the stability of 15771 quaternary h-MAB phases generated by considering 33 transition metals for the M site and 16 p-block elements for the A site. Out of these compounds, only 195 are identified as potentially stable. Subsequent high-precision first-principles calculations confirm that 47 of them exhibit both thermodynamic and dynamic stability. Their potential for exfoliation into bimetallic i-MBenes is investigated by bonding analysis. Leveraging these theoretical insights, a bimetallic i-MBene is successfully synthesized, namely 2D Mo2ErB3T2.5 (T = F, Cl and O). Further experimental scrutiny reveals its excellent performance for the hydrogen evolution reaction (HER), highlighting the application potential of bimetallic i-MBenes.
期刊介绍：
Small serves as an exceptional platform for both experimental and theoretical studies in fundamental and applied interdisciplinary research at the nano- and microscale. The journal offers a compelling mix of peer-reviewed Research Articles, Reviews, Perspectives, and Comments.
With a remarkable 2022 Journal Impact Factor of 13.3 (Journal Citation Reports from Clarivate Analytics, 2023), Small remains among the top multidisciplinary journals, covering a wide range of topics at the interface of materials science, chemistry, physics, engineering, medicine, and biology.
Small's readership includes biochemists, biologists, biomedical scientists, chemists, engineers, information technologists, materials scientists, physicists, and theoreticians alike.
京公网安备 11010802042870号
京ICP备2023020795号-1
分享
求助内容：
应助结果提醒方式：
扫码关注我们
