{"title":"Shape-dependent oxidation rates of nano-structured silver particles.","authors":"Diego Chaparro, Eirini Goudeli","doi":"10.1063/5.0227329","DOIUrl":null,"url":null,"abstract":"<p><p>Reactive molecular dynamics is used to investigate the oxidation of anisotropic silver nanoparticles (nano-Ag) of various shapes, including sphere, cube, disk, cylinder, triangle, and pyramid. The effect of the nano-Ag initial morphology on their stability and composition during oxidation is quantified. Surface oxidation at 600 K leads to the formation of a core-shell structure for all nano-Ag shapes. The surface composition of facet orientations of pristine nano-Ag can be correlated with particle stability due to their different surface energies and oxygen reactivity. In particular, pyramid and triangular nano-Ag, having a high surface fraction of (110) facets, are more prone to morphological changes upon oxidation and loss of their crystallinity, compared to nanospheres and nanocubes, which exhibit the highest stability among all shapes, attributed to the large fraction of highly coordinated atoms. Spherical and cubic nano-Ag oxidize faster, owing to their large surface fractions of (100) and (111) facets, which are more reactive than (110) ones. Understanding the effect of surface crystal structure and shape of anisotropic nano-Ag can improve the design of superior metal oxide nanomaterials with desired characteristics.</p>","PeriodicalId":15313,"journal":{"name":"Journal of Chemical Physics","volume":null,"pages":null},"PeriodicalIF":3.1000,"publicationDate":"2024-09-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Chemical Physics","FirstCategoryId":"92","ListUrlMain":"https://doi.org/10.1063/5.0227329","RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
引用次数: 0
Abstract
Reactive molecular dynamics is used to investigate the oxidation of anisotropic silver nanoparticles (nano-Ag) of various shapes, including sphere, cube, disk, cylinder, triangle, and pyramid. The effect of the nano-Ag initial morphology on their stability and composition during oxidation is quantified. Surface oxidation at 600 K leads to the formation of a core-shell structure for all nano-Ag shapes. The surface composition of facet orientations of pristine nano-Ag can be correlated with particle stability due to their different surface energies and oxygen reactivity. In particular, pyramid and triangular nano-Ag, having a high surface fraction of (110) facets, are more prone to morphological changes upon oxidation and loss of their crystallinity, compared to nanospheres and nanocubes, which exhibit the highest stability among all shapes, attributed to the large fraction of highly coordinated atoms. Spherical and cubic nano-Ag oxidize faster, owing to their large surface fractions of (100) and (111) facets, which are more reactive than (110) ones. Understanding the effect of surface crystal structure and shape of anisotropic nano-Ag can improve the design of superior metal oxide nanomaterials with desired characteristics.
反应分子动力学用于研究各向异性纳米银粒子(纳米银)的氧化过程,这些纳米银粒子形状各异,包括球形、立方体、圆盘形、圆柱形、三角形和金字塔形。在氧化过程中,纳米银的初始形态对其稳定性和组成的影响被量化。在 600 K 下进行的表面氧化会导致所有形状的纳米银形成核壳结构。由于原始纳米银的表面能和氧反应性不同,它们的表面组成与颗粒的稳定性相关。与纳米球和纳米立方体相比,金字塔和三角形纳米银具有较高的表面(110)面比例,在氧化和失去结晶性时更容易发生形态变化,而纳米球和纳米立方体在所有形状中表现出最高的稳定性,这归功于大量高度配位的原子。球形和立方纳米银的氧化速度更快,这是因为它们的表面(100)和(111)面比例较大,比(110)面更具活性。了解各向异性纳米银的表面晶体结构和形状的影响,可以改进具有所需特性的优质金属氧化物纳米材料的设计。
期刊介绍:
The Journal of Chemical Physics publishes quantitative and rigorous science of long-lasting value in methods and applications of chemical physics. The Journal also publishes brief Communications of significant new findings, Perspectives on the latest advances in the field, and Special Topic issues. The Journal focuses on innovative research in experimental and theoretical areas of chemical physics, including spectroscopy, dynamics, kinetics, statistical mechanics, and quantum mechanics. In addition, topical areas such as polymers, soft matter, materials, surfaces/interfaces, and systems of biological relevance are of increasing importance.
Topical coverage includes:
Theoretical Methods and Algorithms
Advanced Experimental Techniques
Atoms, Molecules, and Clusters
Liquids, Glasses, and Crystals
Surfaces, Interfaces, and Materials
Polymers and Soft Matter
Biological Molecules and Networks.