Rafid Jihad Albadr, Waam Mohammed Taher, Mariem Alwan, Soumya V. Menon, Mamata Chahar, Rajni Verma, Abhayveer Singh, M. Ravi Kumar, Mahmood Jasem Jawad, Hiba Mushtaq, Muhamed alfouroon
{"title":"Surface engineering of MoS2 nanosheets by silver (Agn) nanoclusters to enhance the adsorption and gas sensing performance: a DFT study","authors":"Rafid Jihad Albadr, Waam Mohammed Taher, Mariem Alwan, Soumya V. Menon, Mamata Chahar, Rajni Verma, Abhayveer Singh, M. Ravi Kumar, Mahmood Jasem Jawad, Hiba Mushtaq, Muhamed alfouroon","doi":"10.1007/s11051-025-06263-9","DOIUrl":null,"url":null,"abstract":"<div><p>In this work, the interactions of ethylene oxide (C<sub>2</sub>H<sub>4</sub>O) molecule over the MoS<sub>2</sub> monolayers functionalized with different clusters of Ag atoms were investigated using density functional theory outlook. Our obtained results confirmed that Ag cluster–modified MoS<sub>2</sub> nanosheets had excellent adsorption capacity for ethylene oxide molecules. The variations in the electronic properties were explained based on the band structure and charge density redistribution analyses. Our charge density distribution calculations represented the large collection of atomic charges above the adsorbed molecules. By plotting the projected density of states, we described the interaction occurred between the oxygen atoms of ethylene oxide molecules and Ag clusters. Adsorption distance, energies, angles, and other structural factors were also calculated for describing the results. Therefore, based on our results, we can propose the Ag cluster–modified MoS<sub>2</sub> systems as effective ethylene oxide (C<sub>2</sub>H<sub>4</sub>O) detection devices for real phase applications.</p></div>","PeriodicalId":653,"journal":{"name":"Journal of Nanoparticle Research","volume":"27 3","pages":""},"PeriodicalIF":2.1000,"publicationDate":"2025-03-04","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/s11051-025-06263-9","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}
引用次数: 0
Abstract
In this work, the interactions of ethylene oxide (C2H4O) molecule over the MoS2 monolayers functionalized with different clusters of Ag atoms were investigated using density functional theory outlook. Our obtained results confirmed that Ag cluster–modified MoS2 nanosheets had excellent adsorption capacity for ethylene oxide molecules. The variations in the electronic properties were explained based on the band structure and charge density redistribution analyses. Our charge density distribution calculations represented the large collection of atomic charges above the adsorbed molecules. By plotting the projected density of states, we described the interaction occurred between the oxygen atoms of ethylene oxide molecules and Ag clusters. Adsorption distance, energies, angles, and other structural factors were also calculated for describing the results. Therefore, based on our results, we can propose the Ag cluster–modified MoS2 systems as effective ethylene oxide (C2H4O) detection devices for real phase applications.
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.
求助内容：
应助结果提醒方式：
京公网安备 11010802042870号
