Modeling of structure and vibrational spectra of AIPO4-5 and its silica analog SSZ-24

Man, de Ajm Andries; Jacobs, Wpjh; Gilson, Jean‐Pierre; Santen, van Ra Rutger

doi:10.1016/0144-2449(92)90057-v

Cited by 32 publications

(20 citation statements)

References 44 publications

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“…The used GVFF valence terms were found to optimize the Raman and the IR spectra for ALPO-5, SSZ-24, crystobalite, tridymite, and a-and b-quartz. 35,42,43 To ensure that GVFF preserves the structure of SAPO-34 u.c., we used the Parrinnello−Rahman isothermal isostress algorithm, 45 to allow cell lengths and angles to change independently along with the Nose−Hoover thermostat, 46 using a time step of 1 fs to integrate the equations of motion up to 40 ns for the bare SAPO-34 (phase A). Our results show good agreement with a variety of properties such as the bulk modulus, thermal expansion coefficient, and unit cell vectors, compared to experimental measurements found elsewhere (Figures 5−7 and Figures S10−S14).…”

Section: Computational Detailsmentioning

confidence: 99%

“…Several force fields have been developed for describing the alumino-phosphates energetics, − derived to respect the unit cell vectors of the crystal; − however, they do not contain information about the hydroxyl groups, ,, and they assign the majority of them − equal partial charges and van der Waals parameters on similar framework atom types, irrespective of their chemical environment. As a result, bonds, angles, and dihedrals among the framework atoms may vary from the crystallographic ones, thus affecting significantly the adsorption thermodynamics especially for tightfitting sorbates, as pointed out in ref .…”

Section: Computational Detailsmentioning

confidence: 99%

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Modeling the Hydration-Induced Structural Transitions of the SAPO-34 Zeolite and Their Impact on the Water’s Sorbed Phase Equilibrium and Dynamics

2020

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We identified computationally a number of hydration-induced structural phases of the SAPO-34 zeolite, possessing different energetic characteristics as revealed by density functional theory calculations and exhibiting different adsorption thermodynamics, thereby explaining previous experimental findings. The successive transitions between phases A, B, C, D, and E, sorted in terms of increasing stability (decreasing chemical potential), were proved to give rise to hysteresis loops that appeared during the water desorption isotherm for various temperatures. Our sorbate water molecular dynamics simulations are in agreement with previous pulsed-field gradient NMR results and showed that the sorbate diffusivity rises with increasing loading because of a decrease of the free energy barrier for surmounting the sorbent windows, which are being primarily water-populated. Moreover, we found that the phase-dependent water diffusivity decreases for all loadings as a result of the gradual reduction in width of the aforesaid apertures upon transitioning from phase A to E.

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Section: Computational Detailsmentioning

confidence: 99%

Section: Computational Detailsmentioning

confidence: 99%

Modeling the Hydration-Induced Structural Transitions of the SAPO-34 Zeolite and Their Impact on the Water’s Sorbed Phase Equilibrium and Dynamics

2020

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“…The vibrational spectra of α-AIPO 4 (berlinite), the aluminophosphate analogue of α-quartz, have been interpreted [273,274]. The vibrational spectra of α-AIPO 4 (berlinite), the aluminophosphate analogue of α-quartz, have been interpreted [273,274].…”

Section: Aluminum Phosphate Molecular Sievesmentioning

confidence: 99%

Vibrational Spectroscopy

Mestl¹,

Knözinger

2008

Handbook of Heterogeneous Catalysis

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“…Recent theoretical studies showed unit cells belonging to space groups Cc [47], Pcc2 and P6 [46], all using the same potentials determined by van Beest et al [48]. Other calculations yielded space groups P6, P6cc [49] and P6, P31c and P6cc [50].…”

Section: Al Dor Nmr On Aipo-5 and Coapo-5mentioning

confidence: 78%

Clustering of cobalt in CoAPO-5 molecular sieves

Breukelen

Kraaijveld

Ven

et al. 1997

Microporous Materials

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Modeling of structure and vibrational spectra of AIPO4-5 and its silica analog SSZ-24

Cited by 32 publications

References 44 publications

Modeling the Hydration-Induced Structural Transitions of the SAPO-34 Zeolite and Their Impact on the Water’s Sorbed Phase Equilibrium and Dynamics

Modeling the Hydration-Induced Structural Transitions of the SAPO-34 Zeolite and Their Impact on the Water’s Sorbed Phase Equilibrium and Dynamics

Vibrational Spectroscopy

Clustering of cobalt in CoAPO-5 molecular sieves

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