Adsorption of As nano-clusters on different graphene environments

IF 4.3 3区材料科学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Journal of Physics and Chemistry of Solids Pub Date : 2024-10-20 DOI:10.1016/j.jpcs.2024.112383

R.H. Aguilera-del-Toro , A. Garcia-Garcia , A. Moreno-Bárcenas , F. Aguilera-Granja

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Abstract

We investigate the adsorption of As nano-clusters on graphene sheets in various environments, including vacancies and anchors with Fe and/or O impurities. To achieve this, we conducted Density-Functional Theoretical (DFT) calculations using the freely distributed SIESTA code. Our findings reveal a direct correlation between the number of vacancies and the adsorption energy, indicating that a higher number of vacancies result in higher adsorption of As-clusters. Additionally, as the As

_{n}

-cluster size increases, the adsorption energy decreases. Furthermore, our results suggest that transition metal impurities (such as Fe) serve as effective elements for functionalizing graphene facilitating the adsorption of metallic clusters in this way, making it suitable for applications in wastewater filtration or the purification of toxic elements in water. Finally, we address finite size effects on the adsorption of graphene sheets by perform calculations on graphene flakes of different sizes saturated in different ways.

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砷纳米团簇在不同石墨烯环境中的吸附作用

我们研究了 As 纳米团簇在各种环境下对石墨烯薄片的吸附，包括空位和含有 Fe 和/或 O 杂质的锚。为此，我们使用免费发布的 SIESTA 代码进行了密度函数理论（DFT）计算。我们的研究结果表明，空位数量与吸附能之间存在直接的相关性，表明空位数量越多，As-簇的吸附能越高。此外，随着 Asn 簇大小的增加，吸附能也会降低。此外，我们的研究结果表明，过渡金属杂质（如铁）可作为功能化石墨烯的有效元素，以这种方式促进金属簇的吸附，使其适用于废水过滤或水中有毒元素的净化。最后，我们通过对以不同方式饱和的不同大小的石墨烯薄片进行计算，探讨了有限尺寸对石墨烯薄片吸附的影响。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Journal of Physics and Chemistry of Solids 工程技术-化学综合

CiteScore

7.80

自引率

2.50%

发文量

605

审稿时长

40 days

期刊介绍： The Journal of Physics and Chemistry of Solids is a well-established international medium for publication of archival research in condensed matter and materials sciences. Areas of interest broadly include experimental and theoretical research on electronic, magnetic, spectroscopic and structural properties as well as the statistical mechanics and thermodynamics of materials. The focus is on gaining physical and chemical insight into the properties and potential applications of condensed matter systems. Within the broad scope of the journal, beyond regular contributions, the editors have identified submissions in the following areas of physics and chemistry of solids to be of special current interest to the journal: Low-dimensional systems Exotic states of quantum electron matter including topological phases Energy conversion and storage Interfaces, nanoparticles and catalysts.