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Methanol dynamics in H-ZSM-5 with Si/Al ratio of 25: a quasi-elastic neutron scattering (QENS) study

Matam, Santhosh K., Catlow, C. Richard A. ORCID:, Silverwood, Ian P. and O'Malley, Alexander J. 2021. Methanol dynamics in H-ZSM-5 with Si/Al ratio of 25: a quasi-elastic neutron scattering (QENS) study. Topics in Catalysis 64 , pp. 699-706. 10.1007/s11244-021-01450-z

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Methanol dynamics in zeolite H-ZSM-5 (Si/Al of 25) with a methanol loading of ~ 30 molecules per unit cell has been studied at 298, 323, 348 and 373 K by incoherent quasi-elastic neutron scattering (QENS). The elastic incoherent structure factor (EISF) reveals that the majority of methanol is immobile, in the range between 70 and 80%, depending on the measurement temperature. At 298 K, ≈ 20% methanol is mobile on the instrumental timescale, exhibiting isotropic rotational dynamics with a rotational diffusion coefficient (DR) of 4.75 × 1010 s−1. Upon increasing the measurement temperature from 298 to 323 K, the nature of the methanol dynamics changes from rotational to translational diffusion dynamics. Similar translational diffusion rates are measured at 348 and 373 K, though with a larger mobile fraction as temperature increases. The translational diffusion is characterised as jump diffusion confined to a sphere with a radius close to that of a ZSM-5 channel. The diffusion coefficients may be calculated using either the Volino–Dianoux (VD) model of diffusion confined to a sphere, or the Chudley–Elliot (CE) jump diffusion model. The VD model gives rise to a self-diffusion co-efficient (Ds) of methanol in the range of 7.8–8.4 × 10–10 m2 s−1. The CE model gives a Ds of around 1.2 (± 0.1) × 10–9 m2 s−1 with a jump distance of 2.8 (either + 0.15 or − 0.1) Å and a residence time (τ) of ~ 10.8 (either + 0.1 or − 0.2) ps. A correlation between the present and earlier studies that report methanol dynamics in H-ZSM-5 with Si/Al of 36 is made, suggesting that with increasing Si/Al ratio, the mobile fraction of methanol increases while DR decreases.

Item Type: Article
Date Type: Publication
Status: Published
Schools: Chemistry
Cardiff Catalysis Institute (CCI)
Additional Information: This article is licensed under a Creative Commons Attribution 4.0 International License
Publisher: Springer
ISSN: 1022-5528
Funders: EPSRC
Date of First Compliant Deposit: 14 July 2021
Date of Acceptance: 10 May 2021
Last Modified: 09 Nov 2022 11:16

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