Competition of hydrogen desorption and migration on graphene surface in alternating electric field: Multiscale molecular dynamics and diffusion study

IF 6.3 2区 材料科学 Q2 CHEMISTRY, PHYSICAL
Alexey I. Podlivaev , Konstantin P. Katin
{"title":"Competition of hydrogen desorption and migration on graphene surface in alternating electric field: Multiscale molecular dynamics and diffusion study","authors":"Alexey I. Podlivaev ,&nbsp;Konstantin P. Katin","doi":"10.1016/j.apsusc.2024.162125","DOIUrl":null,"url":null,"abstract":"<div><div>Hydrogen desorption and its migration on the graphene surface under the alternating electric field have been investigated with the tight-binding molecular dynamics and a large-scale diffusion model. The temperature and field amplitude were set within a range of 1000 to 1500 K and 0 to 1 V/Å, respectively. Field-induced oscillations of hydrogen atom were found to be essentially anharmonic. The optimal amplitude-dependent field frequencies resulting in the highest hydrogen displacement have been defined. The activation energies and frequency factors related to desorption and migration processes at varying electric field amplitudes have been calculated. Based on the microscopic data, we have proposed a diffusion model for hydrogens on locally irradiated graphene applicable at room temperature. A valuable reduction in the concentration of hydrogen in the irradiated graphene was observed. The width of the transition region between the non-irradiated graphene with high hydrogen concentration and the irradiated graphene with a reduced hydrogen concentration has been estimated.</div></div>","PeriodicalId":247,"journal":{"name":"Applied Surface Science","volume":"686 ","pages":"Article 162125"},"PeriodicalIF":6.3000,"publicationDate":"2024-12-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Applied Surface Science","FirstCategoryId":"88","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0169433224028411","RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
引用次数: 0

Abstract

Hydrogen desorption and its migration on the graphene surface under the alternating electric field have been investigated with the tight-binding molecular dynamics and a large-scale diffusion model. The temperature and field amplitude were set within a range of 1000 to 1500 K and 0 to 1 V/Å, respectively. Field-induced oscillations of hydrogen atom were found to be essentially anharmonic. The optimal amplitude-dependent field frequencies resulting in the highest hydrogen displacement have been defined. The activation energies and frequency factors related to desorption and migration processes at varying electric field amplitudes have been calculated. Based on the microscopic data, we have proposed a diffusion model for hydrogens on locally irradiated graphene applicable at room temperature. A valuable reduction in the concentration of hydrogen in the irradiated graphene was observed. The width of the transition region between the non-irradiated graphene with high hydrogen concentration and the irradiated graphene with a reduced hydrogen concentration has been estimated.

Abstract Image

Abstract Image

交变电场下石墨烯表面氢解吸和迁移的竞争:多尺度分子动力学和扩散研究
采用紧密结合分子动力学和大尺度扩散模型研究了交变电场作用下石墨烯表面氢的解吸和迁移。温度和场振幅分别设置在1000 ~ 1500 K和0 ~ 1 V/Å范围内。发现氢原子的场致振荡本质上是非调和的。确定了产生最高氢位移的最佳振幅相关场频。计算了不同电场振幅下与解吸和迁移过程有关的活化能和频率因子。基于微观数据,我们提出了一个适用于室温下局部辐照石墨烯上氢的扩散模型。观察到辐照石墨烯中氢浓度的有价值的降低。估计了未辐照的高氢浓度石墨烯与辐照后氢浓度降低的石墨烯之间的过渡区宽度。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
求助全文
约1分钟内获得全文 求助全文
来源期刊
Applied Surface Science
Applied Surface Science 工程技术-材料科学:膜
CiteScore
12.50
自引率
7.50%
发文量
3393
审稿时长
67 days
期刊介绍: Applied Surface Science covers topics contributing to a better understanding of surfaces, interfaces, nanostructures and their applications. The journal is concerned with scientific research on the atomic and molecular level of material properties determined with specific surface analytical techniques and/or computational methods, as well as the processing of such structures.
×
引用
GB/T 7714-2015
复制
MLA
复制
APA
复制
导出至
BibTeX EndNote RefMan NoteFirst NoteExpress
×
提示
您的信息不完整,为了账户安全,请先补充。
现在去补充
×
提示
您因"违规操作"
具体请查看互助需知
我知道了
×
提示
确定
请完成安全验证×
copy
已复制链接
快去分享给好友吧!
我知道了
右上角分享
点击右上角分享
0
联系我们:info@booksci.cn Book学术提供免费学术资源搜索服务,方便国内外学者检索中英文文献。致力于提供最便捷和优质的服务体验。 Copyright © 2023 布克学术 All rights reserved.
京ICP备2023020795号-1
ghs 京公网安备 11010802042870号
Book学术文献互助
Book学术文献互助群
群 号:481959085
Book学术官方微信