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Designing and optimizing graphene-based gas sensors entail constructing appropriate atomistic representations for the physisorption complex of an analyte on an infinite graphene sheet, then selecting accurate yet affordable methods for geometry optimizations and energy computations. In this work, diverse density functionals (DFs), coupled cluster theory, and symmetry-adapted perturbation theory (SAPT) in conjunction with a range of finite and periodic surface models of bare and supported graphene were tested for their ability to reproduce the experimental adsorption energies of CO on graphene in a low-coverage regime. Periodic results are accurately reproduced by the interaction energies extrapolated from finite clusters to infinity. This simple yet powerful scheme effectively removes size dependence from the data obtained using finite models, and the latter can be treated at more sophisticated levels of theory relative to periodic systems. While for small models inexpensive DFs such as PBE-D3 afford surprisingly good agreement with the gold standard of quantum chemistry, CCSD(T), interaction energies closest to experiment are obtained by extrapolating the SAPT results and with nonlocal van der Waals functionals in the periodic setting. Finally, none of the methods and models reproduce the experimentally observed CO tilted adsorption geometry on the Pt(111) support, calling for either even more elaborate theoretical approaches or a revision of the experiment.
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http://www.ncbi.nlm.nih.gov/pmc/articles/PMC10551916 | PMC |
http://dx.doi.org/10.1021/acsomega.3c03251 | DOI Listing |
Energy Fuels
December 2024
Department of Chemistry, University of Burgos, 09001 Burgos, Spain.
The urge to adopt cleaner technologies drives the search for novel and sustainable materials such as Hydrophobic Natural Deep Eutectic Solvents (HNADESs), a new class of green solvents characterized by their low toxicity, biodegradability, and tunable properties, aiming to be applied in various fields for handling non-polar substances. In this work, the solubilization of hydrocarbons in type V HNADESs (non-ionic organic molecules) formed by mixing carvone, a natural monoterpenoid, with organic acids (hexanoic to decanoic acids) is examined by applying both experimental and theoretical approaches. The synthesis and physicochemical characterization of different HNADESs allowed us to tailor their properties, aiming for optimal interactions with desired hydrocarbons.
View Article and Find Full Text PDFJ Phys Chem C Nanomater Interfaces
December 2024
Instituto IMDEA Nanociencia, Calle Faraday 9, 28049 Madrid, Spain.
Graphene adsorbed on Ru(0001) has been widely used as a template for adsorbing and isolating molecules, assembling organic-molecule structures with desired geometric and electronic properties and even inducing chemical reactions that are challenging to achieve in the gas phase. To fully exploit the potential of this substrate, for example, by being able to tune a graphene-based catalyst to perform optimally under specific conditions, it is crucial to understand the factors and mechanisms governing the molecule-substrate interaction. To contribute to this effort, we have conducted a combined experimental and theoretical study of the adsorption of cyanomethyl radicals (-CHCN) on this substrate below room temperature by performing scanning tunneling microscopy experiments and density functional theory simulations.
View Article and Find Full Text PDFFront Endocrinol (Lausanne)
December 2024
Shenzhen Hospital (Futian), Guangzhou University of Chinese Medicine, Shenzhen, China.
Type 2 diabetes mellitus (T2DM) is a chronic metabolic disease caused by insulin resistance (IR) and insufficient insulin secretion. Its characteristic pathophysiological processes involve the interaction of multiple mechanisms. In recent years, globally, the prevalence of T2DM has shown a sharp rise due to profound changes in socio-economic structure, the persistent influence of environmental factors, and the complex role of genetic background.
View Article and Find Full Text PDF3 Biotech
January 2025
Department of Zoology, College of Science, King Saud University, 11451 Riyadh, Saudi Arabia.
The present study evaluated the antioxidant and anti-inflammatory properties of (CA) fruit extract against bisphenol A (BPA)-induced ovarian injury in female Wistar rats. The antioxidant activity was estimated by the total antioxidant capacity (TAC) and superoxide radical (NBT) content. For the in vivo analyses, 24 animals were divided into the following 4 groups: the control group; the BPA group (50 mg/kg BW BPA for 30 days); the BPA + CA group (50 mg/kg BW BPA and 50 mg/kg BW CA); and the CA group (50 mg/kg BW CA).
View Article and Find Full Text PDFHeliyon
December 2024
Department of Public Health, University of Health Sciences, Lahore, Pakistan.
Glioblastoma (GBM) is one of the most malignant forms of cancer with the lowest survival ratio. Our study aims to utilize an integrated bioinformatic analysis to identify hub genes against GBM and explore the active phytochemicals with drug-like properties in treating GBM. The study employed databases of DisGenet, GeneCards, and Gene Expression Omnibus to retrieve GBM-associated genes, revealing 142 overlapping genes.
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