{"title":"Adsorption and sensing potential of tungsten (W) doped beta tellurene (β-Te) monolayer towards nitrogen oxides: A first principle study","authors":"","doi":"10.1016/j.susc.2024.122576","DOIUrl":null,"url":null,"abstract":"<div><p>Nitrogen oxides play a significant role in various biomedical conditions, including respiratory disorders, asthma, and cardiovascular problems, underscoring the urgent need for sensitive and selective devices in biomedical applications. This study offers a comprehensive analysis of the sensitivity of β-tellurene doped with 2.22 % tungsten to nitrogen oxides (NO, NO<sub>2</sub>, and N<sub>2</sub>O). Site-specific doping of tellurene with tungsten reduces the band gap and introduces magnetization in β-tellurene. The strong adsorption energies observed for NO, NO<sub>2</sub>, and N<sub>2</sub>O at site A (-2.45 eV, -2.39 eV, and -2.80 eV, respectively) suggest that W-doped β-Te monolayers are promising candidates for gas storage for these compounds. Conversely, weaker adsorption energies for the same gases at site B (-0.74 eV, -1.74 eV, and -0.09 eV) highlights the importance of doping location. The adsorption energy values at site B indicate that W-doped β-Te monolayers have potential as sensing materials for NO and as adsorbents for NO<sub>2</sub> gas. Conversely, the weak adsorption energy for N<sub>2</sub>O at the B site demonstrates its non-interacting behaviour with the W-doped β-Te monolayer. Additionally, the negligible change in electronic properties and minimal charge transfer suggest that this configuration is unsuitable for N<sub>2</sub>O storage and sensing. The spin-resolved current-voltage characteristics of doped tellurene reveal distinct behaviors influenced by gas molecule adsorption. Overall, these findings underscore the potential of W-doped tellurene as a site-specific material for the adsorption and sensing of targeted gases.</p></div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":null,"pages":null},"PeriodicalIF":2.1000,"publicationDate":"2024-08-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Surface Science","FirstCategoryId":"92","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0039602824001274","RegionNum":4,"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
Nitrogen oxides play a significant role in various biomedical conditions, including respiratory disorders, asthma, and cardiovascular problems, underscoring the urgent need for sensitive and selective devices in biomedical applications. This study offers a comprehensive analysis of the sensitivity of β-tellurene doped with 2.22 % tungsten to nitrogen oxides (NO, NO2, and N2O). Site-specific doping of tellurene with tungsten reduces the band gap and introduces magnetization in β-tellurene. The strong adsorption energies observed for NO, NO2, and N2O at site A (-2.45 eV, -2.39 eV, and -2.80 eV, respectively) suggest that W-doped β-Te monolayers are promising candidates for gas storage for these compounds. Conversely, weaker adsorption energies for the same gases at site B (-0.74 eV, -1.74 eV, and -0.09 eV) highlights the importance of doping location. The adsorption energy values at site B indicate that W-doped β-Te monolayers have potential as sensing materials for NO and as adsorbents for NO2 gas. Conversely, the weak adsorption energy for N2O at the B site demonstrates its non-interacting behaviour with the W-doped β-Te monolayer. Additionally, the negligible change in electronic properties and minimal charge transfer suggest that this configuration is unsuitable for N2O storage and sensing. The spin-resolved current-voltage characteristics of doped tellurene reveal distinct behaviors influenced by gas molecule adsorption. Overall, these findings underscore the potential of W-doped tellurene as a site-specific material for the adsorption and sensing of targeted gases.
氮氧化物在呼吸系统疾病、哮喘和心血管问题等各种生物医学疾病中起着重要作用，因此迫切需要在生物医学应用中使用灵敏的选择性器件。本研究全面分析了掺杂 2.22% 钨的β-碲对氮氧化物（NO、NO2 和 N2O）的敏感性。钨在碲中的特定位点掺杂降低了β-碲的带隙并引入了磁化。在位点 A 上观察到的 NO、NO2 和 N2O 的强吸附能（分别为 -2.45 eV、-2.39 eV 和 -2.80 eV）表明，掺杂 W 的 β-Te 单层很有希望成为这些化合物的气体存储候选材料。相反，相同气体在 B 位点的吸附能较弱（-0.74 eV、-1.74 eV 和 -0.09 eV），这凸显了掺杂位置的重要性。B 位点的吸附能值表明，掺 W 的 β-Te 单层具有作为 NO 传感材料和 NO2 气体吸附剂的潜力。相反，N2O 在 B 位点的吸附能很弱，这表明它与掺 W 的 β-Te 单层没有相互作用。此外，电子特性的变化可以忽略不计，电荷转移也微乎其微，这表明这种结构不适合用于 N2O 的储存和传感。掺杂聚烯烃的自旋分辨电流-电压特性显示出受气体分子吸附影响的独特行为。总之，这些发现强调了掺 W 的碲烯作为一种特定位点材料在吸附和传感目标气体方面的潜力。
期刊介绍：
Surface Science is devoted to elucidating the fundamental aspects of chemistry and physics occurring at a wide range of surfaces and interfaces and to disseminating this knowledge fast. The journal welcomes a broad spectrum of topics, including but not limited to:
• model systems (e.g. in Ultra High Vacuum) under well-controlled reactive conditions
• nanoscale science and engineering, including manipulation of matter at the atomic/molecular scale and assembly phenomena
• reactivity of surfaces as related to various applied areas including heterogeneous catalysis, chemistry at electrified interfaces, and semiconductors functionalization
• phenomena at interfaces relevant to energy storage and conversion, and fuels production and utilization
• surface reactivity for environmental protection and pollution remediation
• interactions at surfaces of soft matter, including polymers and biomaterials.
Both experimental and theoretical work, including modeling, is within the scope of the journal. Work published in Surface Science reaches a wide readership, from chemistry and physics to biology and materials science and engineering, providing an excellent forum for cross-fertilization of ideas and broad dissemination of scientific discoveries.
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