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- W2865961650 abstract "Abstract Adsorptions of molybdenum species and interactions on a model pyrolytic graphite platform (PGP) sites were calculated employing quantum methods (density functional theory (DFT) and parametric method number 6 (PM6)). The aim of this work is to propose, at the molecular level, the structure of different chemisorbed species on the PGP surface used in the electrothermal atomic absorption spectroscopy (ETAAS) process for a Mo analyte. The carbon surface was modeled by a seven-ring polycyclic aromatic system (coronene). Molybdenum species (Mo, Mo 2 , MoO, MoO 2, MoO 3 , and MoO 4 ) adsorbed on a coronene surface were studied on different adsorption sites. Calculations of these species showed that chemisorption strengths are stronger on dehydrogenated and decarbonized edge sites than on sites located in the flat central region of the model graphite. It was confirmed that Mo-oxygenated species interactions are very strong at the edge sites and therefore the reduction of these species must occur before the atomization (evaporation of Mo species) takes place, in agreement with experimental results. Comparisons between experimental XPS spectra for ETAAS process (drying, ashing, and atomization) and calculated adsorption energies of Mo species allow an interpretation of which species are present on the PGP at each stage. The presence of very strong bonded molybdenum carbide species on decarbonized sites may explain the memory effects. Experimentally observed migration of Mo oxide species to the edges of the PGP is also corroborated by their small chemisorption energies on central sites of the PGP model." @default.
- W2865961650 created "2018-07-19" @default.
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- W2865961650 date "2018-11-01" @default.
- W2865961650 modified "2023-09-26" @default.
- W2865961650 title "Modeling the interaction of molybdenum species adsorbed on a pyrolytic graphite platform and correlations with XPS spectra at different ETAAS stages" @default.
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- W2865961650 doi "https://doi.org/10.1016/j.susc.2018.07.003" @default.
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