Nitrogen doping in carbon nanotube with different mechanical defect shapes as a substrate for aluminum-silver nanoparticle for hydrogen storage technology

IF 3 3区 化学 Q3 CHEMISTRY, PHYSICAL
Farid Taherkhani
{"title":"Nitrogen doping in carbon nanotube with different mechanical defect shapes as a substrate for aluminum-silver nanoparticle for hydrogen storage technology","authors":"Farid Taherkhani","doi":"10.1016/j.comptc.2025.115303","DOIUrl":null,"url":null,"abstract":"<div><div>Hydrogen storage has been investigated by using aluminum‑silver nanoalloy supported nitrogen-doped carbon nanotubes (AlAg@NSWC) with various mechanical defect shapes. Current research shows that nitrogen doped in carbon nanotube with different mechanical shapes is a novel substrate device for hydrogen storage on Al–Ag bimetallic nanoparticle surface in AlAg@NSWC. Novelty of such substrate device is significant for hydrogen storage at room temperature on the big size of aluminum nanoparticle especially for line mechanical defect shapes in nitrogen doped carbon nanotube. Another novelty of such material device AlAg@NSWC is ability for hydrogen storage based on standard criteria defined by the United States Department of Energy which is one big achievement. The results indicate that an irreversible structure is observed in (AlAg@NSWC) across all mechanical defect shapes with carbon nanotube structure. There is complicated trend for hydrogen storage versus aluminum doping parameter in silver nanoparticle which is supported by nitrogen-doped in carbon nanotubes with varying mechanical defect shapes at room temperature. There is monotonic trend for hydrogen storage versus pressure of hydrogen on silver nanoparticle surface which is supported on nitrogen-doped carbon nanotubes with different mechanical shapes defect. Additionally, simulation results regarding hydrogen adsorption on metal surfaces as a function of hydrogen pressure align well with available experimental data.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1250 ","pages":"Article 115303"},"PeriodicalIF":3.0000,"publicationDate":"2025-05-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Computational and Theoretical Chemistry","FirstCategoryId":"92","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S2210271X25002397","RegionNum":3,"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

Hydrogen storage has been investigated by using aluminum‑silver nanoalloy supported nitrogen-doped carbon nanotubes (AlAg@NSWC) with various mechanical defect shapes. Current research shows that nitrogen doped in carbon nanotube with different mechanical shapes is a novel substrate device for hydrogen storage on Al–Ag bimetallic nanoparticle surface in AlAg@NSWC. Novelty of such substrate device is significant for hydrogen storage at room temperature on the big size of aluminum nanoparticle especially for line mechanical defect shapes in nitrogen doped carbon nanotube. Another novelty of such material device AlAg@NSWC is ability for hydrogen storage based on standard criteria defined by the United States Department of Energy which is one big achievement. The results indicate that an irreversible structure is observed in (AlAg@NSWC) across all mechanical defect shapes with carbon nanotube structure. There is complicated trend for hydrogen storage versus aluminum doping parameter in silver nanoparticle which is supported by nitrogen-doped in carbon nanotubes with varying mechanical defect shapes at room temperature. There is monotonic trend for hydrogen storage versus pressure of hydrogen on silver nanoparticle surface which is supported on nitrogen-doped carbon nanotubes with different mechanical shapes defect. Additionally, simulation results regarding hydrogen adsorption on metal surfaces as a function of hydrogen pressure align well with available experimental data.
在不同机械缺陷形状的碳纳米管中掺杂氮作为贮氢技术中铝银纳米颗粒的衬底
利用具有各种机械缺陷形状的铝银纳米合金负载的氮掺杂碳纳米管(AlAg@NSWC)研究了储氢。目前的研究表明,在不同机械形状的碳纳米管中掺杂氮是一种新型的Al-Ag双金属纳米颗粒表面储氢的衬底装置。这种衬底器件的新颖性对于在大尺寸铝纳米颗粒上进行室温储氢具有重要意义,特别是对于氮掺杂碳纳米管的线机械缺陷形状。这种材料装置的另一个新颖之处AlAg@NSWC是基于美国能源部定义的标准标准的储氢能力,这是一项重大成就。结果表明,碳纳米管结构在(AlAg@NSWC)中发现了一种不可逆结构。室温下,不同机械缺陷形状的碳纳米管中掺杂氮以支撑银纳米颗粒,其储氢性能随铝掺杂参数的变化有复杂的变化趋势。不同机械形状缺陷的氮掺杂碳纳米管支撑银纳米颗粒表面,其储氢量随氢压力呈单调趋势。此外,关于氢在金属表面的吸附作为氢压力函数的模拟结果与现有的实验数据很好地吻合。
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
CiteScore
4.20
自引率
10.70%
发文量
331
审稿时长
31 days
期刊介绍: Computational and Theoretical Chemistry publishes high quality, original reports of significance in computational and theoretical chemistry including those that deal with problems of structure, properties, energetics, weak interactions, reaction mechanisms, catalysis, and reaction rates involving atoms, molecules, clusters, surfaces, and bulk matter.
×
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