{"title":"钛钒铌纳米粒子从单组分到多组分体系的结构演变研究","authors":"Yi-Rong Liu*, Yan Jiang and Lang Bai, ","doi":"10.1021/acsomega.4c0777710.1021/acsomega.4c07777","DOIUrl":null,"url":null,"abstract":"<p >In this article, the revised basin-hopping with mirror-rotation sampling combined with density functional theory, which was proposed by our previous study, was used to study the structural property of Ti<sub><i>n</i></sub> (<i>n</i> = 3<i>m</i>, <i>m</i> = 1–7), V<sub><i>n</i></sub> (<i>n</i> = 3<i>m</i>, <i>m</i> = 1–7), Nb<sub><i>n</i></sub> (<i>n</i> = 3<i>m</i>, <i>m</i> = 1–7), and Ti<sub><i>n</i></sub>V<sub><i>n</i></sub>Nb<sub><i>n</i></sub> (<i>n</i> = 1–7) systems. We found that equiatomic Ti<sub><i>n</i></sub>V<sub><i>n</i></sub>Nb<sub><i>n</i></sub> (<i>n</i> = 1–7) systems do not change their lowest energy structures relative to the same size Ti<sub><i>n</i></sub> (<i>n</i> = 3<i>m</i>, <i>m</i> = 1–7), V<sub><i>n</i></sub> (<i>n</i> = 3<i>m</i>, <i>m</i> = 1–7), and Nb<sub><i>n</i></sub> (<i>n</i> = 3<i>m</i>, <i>m</i> = 1–7) systems, and this indicates that the nanoparticles composed of titanium, vanadium, or niobium elements may have similar energy morphologies when the atomic number is the same. Based on the low-energy structural similarity of titanium–vanadium–niobium systems between single and multicomponent, we used the element space position replacement (ESPR) method to reconstruct the low-energy structure of Ti<sub><i>n</i></sub>V<sub><i>n</i></sub>Nb<sub><i>n</i></sub> (<i>n</i> = 1–7) systems. For the Ti<sub>7</sub>V<sub>7</sub>Nb<sub>7</sub> system, the average sampling step of 10 separate searches of the BH-MRS method is 1226 more than that of the ESPR method to find the lowest energy structure (six-ring layered structure). The electronic property calculation shows that using equiatomic vanadium and niobium elements to replace titanium element in the Ti<sub><i>n</i></sub> (<i>n</i> = 3<i>m</i>, <i>m</i> = 1–7) system may not change its stability, and the Ti<sub><i>n</i></sub> (<i>n</i> = 3<i>m</i>, <i>m</i> = 1–7) system has better electron trapping ability than V<sub><i>n</i></sub> (<i>n</i> = 3<i>m</i>, <i>m</i> = 1–7), Nb<sub><i>n</i></sub> (<i>n</i> = 3<i>m</i>, <i>m</i> = 1–7), and Ti<sub><i>n</i></sub>V<sub><i>n</i></sub>Nb<sub><i>n</i></sub> (<i>n</i> = 1–7) systems. Our method and results can be helpful for the design of nanostructures of transition metals with better catalytic properties.</p>","PeriodicalId":3,"journal":{"name":"ACS Applied Electronic Materials","volume":null,"pages":null},"PeriodicalIF":4.3000,"publicationDate":"2024-10-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/acsomega.4c07777","citationCount":"0","resultStr":"{\"title\":\"Structural Evolution Study of Titanium–Vanadium–Niobium Nanoparticles from Single to Multicomponent Systems\",\"authors\":\"Yi-Rong Liu*, Yan Jiang and Lang Bai, \",\"doi\":\"10.1021/acsomega.4c0777710.1021/acsomega.4c07777\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p >In this article, the revised basin-hopping with mirror-rotation sampling combined with density functional theory, which was proposed by our previous study, was used to study the structural property of Ti<sub><i>n</i></sub> (<i>n</i> = 3<i>m</i>, <i>m</i> = 1–7), V<sub><i>n</i></sub> (<i>n</i> = 3<i>m</i>, <i>m</i> = 1–7), Nb<sub><i>n</i></sub> (<i>n</i> = 3<i>m</i>, <i>m</i> = 1–7), and Ti<sub><i>n</i></sub>V<sub><i>n</i></sub>Nb<sub><i>n</i></sub> (<i>n</i> = 1–7) systems. We found that equiatomic Ti<sub><i>n</i></sub>V<sub><i>n</i></sub>Nb<sub><i>n</i></sub> (<i>n</i> = 1–7) systems do not change their lowest energy structures relative to the same size Ti<sub><i>n</i></sub> (<i>n</i> = 3<i>m</i>, <i>m</i> = 1–7), V<sub><i>n</i></sub> (<i>n</i> = 3<i>m</i>, <i>m</i> = 1–7), and Nb<sub><i>n</i></sub> (<i>n</i> = 3<i>m</i>, <i>m</i> = 1–7) systems, and this indicates that the nanoparticles composed of titanium, vanadium, or niobium elements may have similar energy morphologies when the atomic number is the same. Based on the low-energy structural similarity of titanium–vanadium–niobium systems between single and multicomponent, we used the element space position replacement (ESPR) method to reconstruct the low-energy structure of Ti<sub><i>n</i></sub>V<sub><i>n</i></sub>Nb<sub><i>n</i></sub> (<i>n</i> = 1–7) systems. For the Ti<sub>7</sub>V<sub>7</sub>Nb<sub>7</sub> system, the average sampling step of 10 separate searches of the BH-MRS method is 1226 more than that of the ESPR method to find the lowest energy structure (six-ring layered structure). The electronic property calculation shows that using equiatomic vanadium and niobium elements to replace titanium element in the Ti<sub><i>n</i></sub> (<i>n</i> = 3<i>m</i>, <i>m</i> = 1–7) system may not change its stability, and the Ti<sub><i>n</i></sub> (<i>n</i> = 3<i>m</i>, <i>m</i> = 1–7) system has better electron trapping ability than V<sub><i>n</i></sub> (<i>n</i> = 3<i>m</i>, <i>m</i> = 1–7), Nb<sub><i>n</i></sub> (<i>n</i> = 3<i>m</i>, <i>m</i> = 1–7), and Ti<sub><i>n</i></sub>V<sub><i>n</i></sub>Nb<sub><i>n</i></sub> (<i>n</i> = 1–7) systems. Our method and results can be helpful for the design of nanostructures of transition metals with better catalytic properties.</p>\",\"PeriodicalId\":3,\"journal\":{\"name\":\"ACS Applied Electronic Materials\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":4.3000,\"publicationDate\":\"2024-10-29\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"https://pubs.acs.org/doi/epdf/10.1021/acsomega.4c07777\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"ACS Applied Electronic Materials\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://pubs.acs.org/doi/10.1021/acsomega.4c07777\",\"RegionNum\":3,\"RegionCategory\":\"材料科学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q1\",\"JCRName\":\"ENGINEERING, ELECTRICAL & ELECTRONIC\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"ACS Applied Electronic Materials","FirstCategoryId":"92","ListUrlMain":"https://pubs.acs.org/doi/10.1021/acsomega.4c07777","RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q1","JCRName":"ENGINEERING, ELECTRICAL & ELECTRONIC","Score":null,"Total":0}
Structural Evolution Study of Titanium–Vanadium–Niobium Nanoparticles from Single to Multicomponent Systems
In this article, the revised basin-hopping with mirror-rotation sampling combined with density functional theory, which was proposed by our previous study, was used to study the structural property of Tin (n = 3m, m = 1–7), Vn (n = 3m, m = 1–7), Nbn (n = 3m, m = 1–7), and TinVnNbn (n = 1–7) systems. We found that equiatomic TinVnNbn (n = 1–7) systems do not change their lowest energy structures relative to the same size Tin (n = 3m, m = 1–7), Vn (n = 3m, m = 1–7), and Nbn (n = 3m, m = 1–7) systems, and this indicates that the nanoparticles composed of titanium, vanadium, or niobium elements may have similar energy morphologies when the atomic number is the same. Based on the low-energy structural similarity of titanium–vanadium–niobium systems between single and multicomponent, we used the element space position replacement (ESPR) method to reconstruct the low-energy structure of TinVnNbn (n = 1–7) systems. For the Ti7V7Nb7 system, the average sampling step of 10 separate searches of the BH-MRS method is 1226 more than that of the ESPR method to find the lowest energy structure (six-ring layered structure). The electronic property calculation shows that using equiatomic vanadium and niobium elements to replace titanium element in the Tin (n = 3m, m = 1–7) system may not change its stability, and the Tin (n = 3m, m = 1–7) system has better electron trapping ability than Vn (n = 3m, m = 1–7), Nbn (n = 3m, m = 1–7), and TinVnNbn (n = 1–7) systems. Our method and results can be helpful for the design of nanostructures of transition metals with better catalytic properties.