Anu A, Baiju V, Jamelah S. Al-Otaibi, Dedhila Devadathan, Asitha L. R, Sheena Mary Y
{"title":"用DFT方法表征银纳米团簇对CH4、CO2和NH3吸附的热力学和光谱","authors":"Anu A, Baiju V, Jamelah S. Al-Otaibi, Dedhila Devadathan, Asitha L. R, Sheena Mary Y","doi":"10.1007/s11051-025-06448-2","DOIUrl":null,"url":null,"abstract":"<div><p>In this study, density functional theory (DFT) calculations are carried out using Gaussian 16, which are employed to explore the interactions between environmentally significant toxic gas molecules methane (CH<sub>4</sub>), carbon dioxide (CO<sub>2</sub>) and ammonia (NH<sub>3</sub>) and its adsorption on silver nanoclusters (Ag<sub>3</sub>). These interactions are investigated to understand their potential applications in pollutant detection and environmental monitoring. The structural and electronic properties Ag<sub>3</sub>-X (X = CH₄, CO₂, NH₃) complexes are optimized and analysed through molecular orbital calculations, including HOMO–LUMO gaps, band gaps, and molecular electrostatic potential (MEP) maps. Key thermodynamic parameters such as binding energy, free energy, and adsorption energies are calculated to evaluate adsorption efficiency. The study also examines vibrational properties via surface-enhanced Raman scattering (SERS), providing detailed Raman spectra that highlight shifts in frequency and intensity upon gas adsorption, which helps in predicting the stability of the analyte-Ag cluster composite. The results demonstrate the utility of silver nanoclusters as sensitive, selective platforms for detecting trace levels of atmospheric pollutants. This computational approach underscores the value of hybrid DFT methods in designing sustainable nanomaterials for real-time environmental sensing applications.</p><h3>Graphical Abstract</h3>\n<div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":653,"journal":{"name":"Journal of Nanoparticle Research","volume":"27 10","pages":""},"PeriodicalIF":2.6000,"publicationDate":"2025-09-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Thermodynamic and spectroscopic characterization of CH4, CO2 and NH3 adsorption on silver nanoclusters via DFT methods\",\"authors\":\"Anu A, Baiju V, Jamelah S. Al-Otaibi, Dedhila Devadathan, Asitha L. R, Sheena Mary Y\",\"doi\":\"10.1007/s11051-025-06448-2\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>In this study, density functional theory (DFT) calculations are carried out using Gaussian 16, which are employed to explore the interactions between environmentally significant toxic gas molecules methane (CH<sub>4</sub>), carbon dioxide (CO<sub>2</sub>) and ammonia (NH<sub>3</sub>) and its adsorption on silver nanoclusters (Ag<sub>3</sub>). These interactions are investigated to understand their potential applications in pollutant detection and environmental monitoring. The structural and electronic properties Ag<sub>3</sub>-X (X = CH₄, CO₂, NH₃) complexes are optimized and analysed through molecular orbital calculations, including HOMO–LUMO gaps, band gaps, and molecular electrostatic potential (MEP) maps. Key thermodynamic parameters such as binding energy, free energy, and adsorption energies are calculated to evaluate adsorption efficiency. The study also examines vibrational properties via surface-enhanced Raman scattering (SERS), providing detailed Raman spectra that highlight shifts in frequency and intensity upon gas adsorption, which helps in predicting the stability of the analyte-Ag cluster composite. The results demonstrate the utility of silver nanoclusters as sensitive, selective platforms for detecting trace levels of atmospheric pollutants. 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Thermodynamic and spectroscopic characterization of CH4, CO2 and NH3 adsorption on silver nanoclusters via DFT methods
In this study, density functional theory (DFT) calculations are carried out using Gaussian 16, which are employed to explore the interactions between environmentally significant toxic gas molecules methane (CH4), carbon dioxide (CO2) and ammonia (NH3) and its adsorption on silver nanoclusters (Ag3). These interactions are investigated to understand their potential applications in pollutant detection and environmental monitoring. The structural and electronic properties Ag3-X (X = CH₄, CO₂, NH₃) complexes are optimized and analysed through molecular orbital calculations, including HOMO–LUMO gaps, band gaps, and molecular electrostatic potential (MEP) maps. Key thermodynamic parameters such as binding energy, free energy, and adsorption energies are calculated to evaluate adsorption efficiency. The study also examines vibrational properties via surface-enhanced Raman scattering (SERS), providing detailed Raman spectra that highlight shifts in frequency and intensity upon gas adsorption, which helps in predicting the stability of the analyte-Ag cluster composite. The results demonstrate the utility of silver nanoclusters as sensitive, selective platforms for detecting trace levels of atmospheric pollutants. This computational approach underscores the value of hybrid DFT methods in designing sustainable nanomaterials for real-time environmental sensing 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.
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