The role of quantum-confined boron nitride nanotubes in gas monitoring: Adsorption and detection of NO, NO₂, SO₂, and SO₃.

IF 3 3区化学 Q3 CHEMISTRY, PHYSICAL Computational and Theoretical Chemistry Pub Date : 2025-03-03 DOI:10.1016/j.comptc.2025.115158

Hazem Abdelsalam , Mahmoud A.S. Sakr , Nahed H. Teleb , Ghada M. Abdelrazek , Omar H. Abd-Elkader , Qinfang Zhang

{"title":"The role of quantum-confined boron nitride nanotubes in gas monitoring: Adsorption and detection of NO, NO₂, SO₂, and SO₃.","authors":"Hazem Abdelsalam , Mahmoud A.S. Sakr , Nahed H. Teleb , Ghada M. Abdelrazek , Omar H. Abd-Elkader , Qinfang Zhang","doi":"10.1016/j.comptc.2025.115158","DOIUrl":null,"url":null,"abstract":"<div><div>This study investigates finite-length boron nitride nanotubes (4ZHBN-NTs) constructed from quantum dots for selective gas sensing, focusing on NO, NO₂, SO₂, and SO₃. Adsorption energy calculations showed stable interactions, especially with SO₃ (−2.805 eV). Natural bond orbital (NBO) analysis revealed significant charge transfer during adsorption, with NO₂ and SO₃ causing the highest electronic perturbations. Density of states (DOS) analysis confirmed strong gas-nanotube interactions through noticeable shifts in peak positions. Optical studies highlighted redshifts in absorption spectra, particularly for NO₂, with wavelengths extending up to 418 nm. Recovery time analysis revealed fast desorption for NO and NO₂, while SO₃ exhibited prolonged retention due to its higher adsorption energy. These findings demonstrate the high sensitivity of 4ZHBN-NTs to gas adsorption, with distinct electronic and optical signatures for each gas, showcasing their potential as efficient sensors for environmental monitoring.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1247 ","pages":"Article 115158"},"PeriodicalIF":3.0000,"publicationDate":"2025-03-03","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/S2210271X25000945","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

This study investigates finite-length boron nitride nanotubes (4ZHBN-NTs) constructed from quantum dots for selective gas sensing, focusing on NO, NO₂, SO₂, and SO₃. Adsorption energy calculations showed stable interactions, especially with SO₃ (−2.805 eV). Natural bond orbital (NBO) analysis revealed significant charge transfer during adsorption, with NO₂ and SO₃ causing the highest electronic perturbations. Density of states (DOS) analysis confirmed strong gas-nanotube interactions through noticeable shifts in peak positions. Optical studies highlighted redshifts in absorption spectra, particularly for NO₂, with wavelengths extending up to 418 nm. Recovery time analysis revealed fast desorption for NO and NO₂, while SO₃ exhibited prolonged retention due to its higher adsorption energy. These findings demonstrate the high sensitivity of 4ZHBN-NTs to gas adsorption, with distinct electronic and optical signatures for each gas, showcasing their potential as efficient sensors for environmental monitoring.

Abstract Image

查看原文

微信好友朋友圈 QQ好友复制链接

本刊更多论文

求助全文

约1分钟内获得全文去求助

来源期刊

Computational and Theoretical Chemistry CHEMISTRY, PHYSICAL-

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.