钛钒铌纳米粒子从单组分到多组分体系的结构演变研究

IF 4.3 3区 材料科学 Q1 ENGINEERING, ELECTRICAL & ELECTRONIC ACS Applied Electronic Materials Pub Date : 2024-10-29 DOI:10.1021/acsomega.4c0777710.1021/acsomega.4c07777
Yi-Rong Liu*, Yan Jiang and Lang Bai, 
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引用次数: 0

摘要

本文采用我们之前研究提出的镜像旋转采样与密度泛函理论相结合的修正跳盆法,研究了锡(n = 3m,m = 1-7)、Vn(n = 3m,m = 1-7)、Nbn(n = 3m,m = 1-7)和锡VnNbn(n = 1-7)体系的结构特性。我们发现,与相同尺寸的锡(n = 3m,m = 1-7)、钒(n = 3m,m = 1-7)和铌(n = 3m,m = 1-7)体系相比,等原子锡-钒-铌(n = 1-7)体系的最低能量结构没有变化,这表明当原子序数相同时,由钛、钒或铌元素组成的纳米粒子可能具有相似的能量形态。基于单组分和多组分钛钒铌体系的低能结构相似性,我们采用元素空间位置置换(ESPR)方法重建了锡钒铌(n = 1-7)体系的低能结构。对于 Ti7V7Nb7 体系,BH-MRS 方法 10 次单独搜索的平均采样步长比 ESPR 方法多 1226 步,从而找到了最低能量结构(六环层状结构)。电子性质计算表明,在锡(n = 3m,m = 1-7)体系中用等原子钒和铌元素取代钛元素可能不会改变其稳定性,锡(n = 3m,m = 1-7)体系比 Vn(n = 3m,m = 1-7)、Nbn(n = 3m,m = 1-7)和 TinVnNbn(n = 1-7)体系具有更好的电子捕获能力。我们的方法和结果有助于设计具有更好催化特性的过渡金属纳米结构。
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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.

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