Theoretical study of the adsorption of the Butanol isomers in H-ZSM-5

The adsorption of the four butanol isomers (1-BuOH, i-BuOH, 2-BuOH, and t-BuOH) at the Al12−O24(H)−Si12 intersection site in H-ZSM-5 is investigated using the periodic [DFT-D] approach in which a damped interatomic potential (D) is included within the periodic density functional theory (pbcDFT) calculations to account for dispersive van der Waals (vdW) interactions. Both the pbcDFT and pbc[DFT-D] methods yield largely similar results for the geometry of adsorbed complexes. The pbc[DFT-D] adsorption energies of the butanols are similar to those obtained using the pbcDFT with an add-on single-point dispersion-energy correction (pbcDFT + D). The adsorption strength of butanols decreases in the following order: 1-BuOH (−160 to −164 kJ mol−1) > 2-BuOH (−155 to −157 kJ mol−1) > t-BuOH (−151 kJ mol−1) > i-BuOH (−147 kJ mol−1). On the basis of a partial Hessian vibration analysis of the most stable physisorbed and chemisorbed complexes, reported experimental infrared (IR) spectra could be interpreted by assuming ...

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