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- W2884300370 endingPage "19970" @default.
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- W2884300370 abstract "We examine the interaction of methanol and ethanol with a bridging OH group of H-MFI (Al12-O20(H)-Si3 site). The computational standard approach for molecule-surface interaction uses density functional theory with inclusion of dispersion for energies and harmonic vibrational frequencies for entropies and finite temperature effects for enthalpies. At 300 K, this yields -117 and -135 kJ mol-1 for adsorption enthalpies of methanol and ethanol, respectively, and 59 and 61 kJ mol-1, respectively for their entropy terms -T·ΔS. To reach chemical accuracy (±4 kJ mol-1) we go beyond this approach. The energies are calculated using a hybrid QM:QM scheme (QM - quantum mechanics) which combines plane-wave density functional theory accounting for the periodicity of the system with wave function-based methods (Møller-Plesset perturbation and Coupled Cluster theories). Finite temperature and entropy contributions are calculated from anharmonic vibrational partition functions. This yields as final predictions for methanol and ethanol -84 and -104 kJ mol-1, respectively, for the enthalpies of adsorption, 56 and 48 kJ mol-1, respectively, for the -T·ΔS term, and -28 and -56 kJ mol-1, respectively, for the Gibbs free energies at 300 K." @default.
- W2884300370 created "2018-08-03" @default.
- W2884300370 creator A5079038439 @default.
- W2884300370 creator A5083855279 @default.
- W2884300370 creator A5084661514 @default.
- W2884300370 date "2018-01-01" @default.
- W2884300370 modified "2023-10-16" @default.
- W2884300370 title "<i>Ab initio</i> study of methanol and ethanol adsorption on Brønsted sites in zeolite H-MFI" @default.
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- W2884300370 doi "https://doi.org/10.1039/c8cp03632b" @default.
- W2884300370 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/30022186" @default.
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