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Interaction between Graphene-Based Materials and Small Ag, Cu, and CuO Clusters: A Molecular Dynamics Study.

ABSTRACT: The excessive use of antibiotics has contributed to the rise in antibiotic-resistant bacteria, and thus, new antibacterial compounds must be developed. Composite materials based on graphene and its derivatives doped with metallic and metallic oxide nanoparticles, particularly Ag, Cu, and Cu oxides, hold great promise. These materials are often modified with polyethylene glycol (PEG) to improve their pharmacokinetic behavior and their solubility in biological media. In this work, we performed molecular dynamics (MD) simulations to study the interaction between small Ag, Cu, and CuO clusters and several graphene-based materials. These materials include pristine graphene (PG) and pristine graphene nanoplatelets (PGN) as well as PEGylated graphene oxide (GO_PEG) and PEGylated graphene oxide nanoplatelets (GO-PEG_N). We calculated the adsorption energies, mean equilibrium distances between the nanoparticles and graphene surfaces, and mean square displacement (MSD) of the nanoclusters. The results show that PEGylation favors the adsorption of the clusters on the graphene surfaces, causing an increase in adsorption energies and a decrease in both distances and MSD values. The strengthening of the interaction could be crucial to obtain effective antibacterial compounds.

SUBMITTER: Lado-Tourino I

PROVIDER: S-EPMC8224558 | biostudies-literature |

REPOSITORIES: biostudies-literature

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Project description:High-accuracy quantum chemical calculations were carried out to study the mechanisms and catalytic abilities of various mixed silicon species Si2M with M = H, Li, Na, Cu, and Ag toward the first step of methanol activation reaction. Standard heats of formation of these small triatomic Si clusters were determined. Potential-energy profiles were constructed using the coupled-cluster theory with extrapolation to complete basis set CCSD(T)/CBS, and CCSD(T)/aug-cc-pVTZ-PP for Si2Cu and Si2Ag. The most stable complexes generated by the interaction of methanol with the mixed clusters Si2M possess low-spin states and mainly stem from an M-O connection in preference to Si-O interaction, except for the Si2H case. In two competitive pathways including O-H and C-H bond breakings, the cleavage of the O-H bond in the presence of all clusters studied becomes predominant. Of the mixed clusters Si2M considered, the dissociation pathways of both O-H and C-H bonds with Si2Li turns out to have the lowest energy barriers. The most remarkable finding is the absence of the overall energy barrier for the O-H cleavage with the assistance of Si2Li. The breaking of O-H and C-H bonds with the assistance of Si2H, Si2Li, and Si2Na is kinetically preferred with respect to the Si2Cu and Si2Ag cases, apart from the case of Si2Na for O-H cleavage. In comparison with other transition-metal clusters with the same size, such as Cu3, Pt3, and PtAu2, the energy barriers for the O-H bond activation in the presence of small Si species, especially Si2H and Si2Li, are found to be lower. Consequently, these small mixed silicon clusters can be regarded as promising alternatives for the expensive metal-based catalysts currently used for methanol activation particularly and other dehydrogenation processes of organic compounds. The present study also suggests a further extensive search for other doped silicon clusters as efficient and more realistic gas-phase catalysts for important dehydrogenation processes in such a way that they can be experimentally prepared and implemented.

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Interaction between Graphene-Based Materials and Small Ag, Cu, and CuO Clusters: A Molecular Dynamics Study.

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