DFT study of the adsorption properties and sensitivity of a B₂N monolayer toward harmful gases.

IF 3.8 2区综合性期刊 Q1 MULTIDISCIPLINARY SCIENCES

Scientific Reports Pub Date : 2024-11-26 DOI:10.1038/s41598-024-77659-1

Rezvan Rahimi, Mohammad Solimannejad, Ashkan Horri

{"title":"DFT study of the adsorption properties and sensitivity of a B2N monolayer toward harmful gases.","authors":"Rezvan Rahimi, Mohammad Solimannejad, Ashkan Horri","doi":"10.1038/s41598-024-77659-1","DOIUrl":null,"url":null,"abstract":"In this study, we investigate the adsorption of harmful gases - CO, NO, NO2, SO2, and O3 molecules - on a B2N monolayer using periodic density functional theory. The adsorption energy values for the CO/B2N, NO/B2N, NO2/B2N, SO2/B2N, and O3/B2N complexes are determined to be -1.96, -1.39, -1.80, -0.70, and - 2.36 eV, respectively. The B2N monolayer has the ability to adsorb harmful gas molecules, even in humid air, and displays favorable adsorption energy and standard recovery time when exposed to SO2 gas. Consequently, the impact of SO2 gases on the transmission characteristics of the B2N monolayer has been assessed through current-voltage analysis. These findings are of great importance as they serve to demonstrate the remarkable sensing capabilities of a B2N monolayer in efficiently detecting SO2 gas. The desorption time for CO, NO, NO2, and O3 molecules is quite long, thereby indicating the remarkable stability of the B2N sheet for adsorption of these gases. The current study offer valuable insights for further research into the potential utilization of B2N monolayers in long-term monitoring and gas purification applications, specifically in relation to four toxic gases: CO, NO, NO2, and O3.","PeriodicalId":21811,"journal":{"name":"Scientific Reports","volume":"14 1","pages":"29282"},"PeriodicalIF":3.8000,"publicationDate":"2024-11-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Scientific Reports","FirstCategoryId":"103","ListUrlMain":"https://doi.org/10.1038/s41598-024-77659-1","RegionNum":2,"RegionCategory":"综合性期刊","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q1","JCRName":"MULTIDISCIPLINARY SCIENCES","Score":null,"Total":0}

引用次数: 0

Abstract

In this study, we investigate the adsorption of harmful gases - CO, NO, NO₂, SO₂, and O₃ molecules - on a B₂N monolayer using periodic density functional theory. The adsorption energy values for the CO/B₂N, NO/B₂N, NO₂/B₂N, SO₂/B₂N, and O₃/B₂N complexes are determined to be -1.96, -1.39, -1.80, -0.70, and - 2.36 eV, respectively. The B₂N monolayer has the ability to adsorb harmful gas molecules, even in humid air, and displays favorable adsorption energy and standard recovery time when exposed to SO₂ gas. Consequently, the impact of SO₂ gases on the transmission characteristics of the B₂N monolayer has been assessed through current-voltage analysis. These findings are of great importance as they serve to demonstrate the remarkable sensing capabilities of a B₂N monolayer in efficiently detecting SO₂ gas. The desorption time for CO, NO, NO₂, and O₃ molecules is quite long, thereby indicating the remarkable stability of the B₂N sheet for adsorption of these gases. The current study offer valuable insights for further research into the potential utilization of B₂N monolayers in long-term monitoring and gas purification applications, specifically in relation to four toxic gases: CO, NO, NO₂, and O₃.

查看原文本刊更多论文

关于 B2N 单层对有害气体的吸附特性和敏感性的 DFT 研究。

在这项研究中，我们利用周期密度泛函理论研究了有害气体 - CO、NO、NO2、SO2 和 O3 分子 - 在 B2N 单层上的吸附情况。CO/B2N、NO/B2N、NO2/B2N、SO2/B2N 和 O3/B2N 复合物的吸附能值分别为-1.96、-1.39、-1.80、-0.70 和 - 2.36 eV。即使在潮湿的空气中，B2N 单层也具有吸附有害气体分子的能力，并且在接触二氧化硫气体时显示出良好的吸附能和标准恢复时间。因此，我们通过电流-电压分析评估了二氧化硫气体对 B2N 单层传输特性的影响。这些发现非常重要，因为它们证明了 B2N 单层在有效检测二氧化硫气体方面的卓越传感能力。CO、NO、NO2 和 O3 分子的解吸时间相当长，这表明 B2N 薄膜在吸附这些气体时具有出色的稳定性。目前的研究为进一步研究 B2N 单层在长期监测和气体净化应用中的潜在用途，特别是与四种有毒气体有关的应用，提供了宝贵的见解：CO、NO、NO2 和 O3。

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

Scientific Reports Natural Science Disciplines-

CiteScore

7.50

自引率

4.30%

发文量

19567

审稿时长

3.9 months

期刊介绍： We publish original research from all areas of the natural sciences, psychology, medicine and engineering. You can learn more about what we publish by browsing our specific scientific subject areas below or explore Scientific Reports by browsing all articles and collections. Scientific Reports has a 2-year impact factor: 4.380 (2021), and is the 6th most-cited journal in the world, with more than 540,000 citations in 2020 (Clarivate Analytics, 2021). •Engineering Engineering covers all aspects of engineering, technology, and applied science. It plays a crucial role in the development of technologies to address some of the world''s biggest challenges, helping to save lives and improve the way we live. •Physical sciences Physical sciences are those academic disciplines that aim to uncover the underlying laws of nature — often written in the language of mathematics. It is a collective term for areas of study including astronomy, chemistry, materials science and physics. •Earth and environmental sciences Earth and environmental sciences cover all aspects of Earth and planetary science and broadly encompass solid Earth processes, surface and atmospheric dynamics, Earth system history, climate and climate change, marine and freshwater systems, and ecology. It also considers the interactions between humans and these systems. •Biological sciences Biological sciences encompass all the divisions of natural sciences examining various aspects of vital processes. The concept includes anatomy, physiology, cell biology, biochemistry and biophysics, and covers all organisms from microorganisms, animals to plants. •Health sciences The health sciences study health, disease and healthcare. This field of study aims to develop knowledge, interventions and technology for use in healthcare to improve the treatment of patients.