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