Computational investigation of platinum-encapsulated, copper-decorated fullerene (Cu-Pt@C60) for the detection and adsorption of SF6 decomposition gases
Ismail O. Amodu, Miracle N. Ogbogu, Hewa Y. Abdullah, Ifunanya Sylvia Ezenwobi, Emmanuel Emmanuel, Runde Musa
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引用次数: 0
Abstract
Based on their toxic nature, and their contribution to the depletion of the ozone layer, detection of the decomposition products of sulfur hexafluoride, SF6 (H2S, HF, SiF4, SO2, and SOF2) becomes paramount to researchers and environmentalists, as these gases have proven to be life-threatening to humans. Herein, the potential of platinum-encapsulated, copper-decorated fullerene (Cu-Pt@C60) surface has been examined for the detection of gas pollutants within the framework of density functional theory (DFT) using the PBE0/GenECP/LanL2DZ/Def2-SVP level of theory. Both chemisorption and physisorption phenomena of adsorption were encountered, showing that the Cu-Pt@C60 surface strongly adsorbed HF and SiF4 gas pollutants. While comparing the weak adsorption group, H2S, SO2, and SOF2 gas molecules will be best detected by Cu-Pt@C60 surface. Also, HF-Cu-Pt@C60 and SiF4-Cu-Pt@C60 showcased higher FET values, indicating strong adsorption and stability. In all, greater conductivity is attributed to the labeled systems. Hence, the potential of Cu-Pt@C60 surface as a stable and promising adsorbent material for HF and SiF4 gas pollutants, and detector for H2S, SO2, and SOF2 gas molecules was confirmed in this study.
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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