{"title":"Adsorption capability and sensitivity of a pentagonal BCP nanosheet toward S-containing pollutant gases: a DFT outlook","authors":"Rezvan Rahimi, Mohammad Solimannejad","doi":"10.1007/s11051-024-06124-x","DOIUrl":null,"url":null,"abstract":"<div><p>In this study, we examine the adsorption of sulfur-containing pollutant gases, specifically H<sub>2</sub>S, SO<sub>2</sub>, and CS<sub>2</sub>, on a pentagonal BCP nanosheet (referred to as penta-BCP) using periodic density functional theory. The findings demonstrate that the presence of adsorbed H<sub>2</sub>S, SO<sub>2</sub>, and CS<sub>2</sub> gases on a penta-BCP sheet leads to a decrease in the band gap by 24.39, 26.79, and 33.98% respectively. The adsorption energy values for the most stable complexes of H<sub>2</sub>S/penta-BCP, SO<sub>2</sub>/penta-BCP, and CS<sub>2</sub>/penta-BCP are − 0.722, − 1.073, and − 0.619 eV respectively. Additionally, the calculated recovery time at 300 K for the relevant complexes without radiation is 1.42 s for H<sub>2</sub>S/penta-BCP and 0.026 s for CS<sub>2</sub>/penta-BCP. Furthermore, the impact of sulfur-containing gases on the transmission characteristics of the penta-BCP nanosheet has been investigated through current–voltage analyses. These analyses provide conclusive evidence supporting the potential use of penta-BCP nanosheet as a substrate for adsorbing and sensing sulfur-containing gases.</p></div>","PeriodicalId":653,"journal":{"name":"Journal of Nanoparticle Research","volume":"26 9","pages":""},"PeriodicalIF":2.1000,"publicationDate":"2024-09-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Nanoparticle Research","FirstCategoryId":"88","ListUrlMain":"https://link.springer.com/article/10.1007/s11051-024-06124-x","RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}
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Abstract
In this study, we examine the adsorption of sulfur-containing pollutant gases, specifically H2S, SO2, and CS2, on a pentagonal BCP nanosheet (referred to as penta-BCP) using periodic density functional theory. The findings demonstrate that the presence of adsorbed H2S, SO2, and CS2 gases on a penta-BCP sheet leads to a decrease in the band gap by 24.39, 26.79, and 33.98% respectively. The adsorption energy values for the most stable complexes of H2S/penta-BCP, SO2/penta-BCP, and CS2/penta-BCP are − 0.722, − 1.073, and − 0.619 eV respectively. Additionally, the calculated recovery time at 300 K for the relevant complexes without radiation is 1.42 s for H2S/penta-BCP and 0.026 s for CS2/penta-BCP. Furthermore, the impact of sulfur-containing gases on the transmission characteristics of the penta-BCP nanosheet has been investigated through current–voltage analyses. These analyses provide conclusive evidence supporting the potential use of penta-BCP nanosheet as a substrate for adsorbing and sensing sulfur-containing gases.
期刊介绍：
The objective of the Journal of Nanoparticle Research is to disseminate knowledge of the physical, chemical and biological phenomena and processes in structures that have at least one lengthscale ranging from molecular to approximately 100 nm (or submicron in some situations), and exhibit improved and novel properties that are a direct result of their small size.
Nanoparticle research is a key component of nanoscience, nanoengineering and nanotechnology.
The focus of the Journal is on the specific concepts, properties, phenomena, and processes related to particles, tubes, layers, macromolecules, clusters and other finite structures of the nanoscale size range. Synthesis, assembly, transport, reactivity, and stability of such structures are considered. Development of in-situ and ex-situ instrumentation for characterization of nanoparticles and their interfaces should be based on new principles for probing properties and phenomena not well understood at the nanometer scale. Modeling and simulation may include atom-based quantum mechanics; molecular dynamics; single-particle, multi-body and continuum based models; fractals; other methods suitable for modeling particle synthesis, assembling and interaction processes. Realization and application of systems, structures and devices with novel functions obtained via precursor nanoparticles is emphasized. Approaches may include gas-, liquid-, solid-, and vacuum-based processes, size reduction, chemical- and bio-self assembly. Contributions include utilization of nanoparticle systems for enhancing a phenomenon or process and particle assembling into hierarchical structures, as well as formulation and the administration of drugs. Synergistic approaches originating from different disciplines and technologies, and interaction between the research providers and users in this field, are encouraged.
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