Water adsorption in SAPO-34: elucidating the role of local heterogeneities and defects using dispersion-corrected DFT calculations

Physical Chemistry Chemical Physics : PCCP
Michael Fischer

Abstract

The chabazite-type silicoaluminophosphate SAPO-34 is a promising adsorbent for applications in thermal energy storage using water adsorption-desorption cycles. In order to develop a microscopic understanding of the impact of local heterogeneities and defects on the water adsorption properties, the interaction of different models of SAPO-34 with water was studied using dispersion-corrected density-functional theory (DFT-D) calculations. In addition to SAPO-34 with isolated silicon atoms, the calculations considered models incorporating two types of heterogeneities (silicon islands, aluminosilicate domains), and two defect-containing (partially and fully desilicated) systems. DFT-D optimisations were performed for systems with small amounts of adsorbed water, in which all H2O molecules can interact with framework protons, and systems with large amounts of adsorbed water (30 H2O molecules per unit cell). At low loadings, the host-guest interaction energy calculated for SAPO-34 with isolated Si atoms amounts to approximately -90 kJ mol(-1). While the presence of local heterogeneities leads to the creation of some adsorption sites that are energetically slightly more favourable, the interaction strength is drastically reduced in sys...Continue Reading

References

Oct 28, 1996·Physical Review Letters·J P PerdewM Ernzerhof
Mar 5, 2009·Physical Review Letters·Alexandre Tkatchenko, Matthias Scheffler
Mar 18, 2009·Physical Chemistry Chemical Physics : PCCP·P NachtigallC O Areán
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Citations

Feb 23, 2017·Environmental Science & Technology·Christian SlawikGerrit Schüürmann
Aug 16, 2017·Physical Chemistry Chemical Physics : PCCP·Michael Fischer
Mar 25, 2018·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Gloria Tabacchi
Mar 9, 2019·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Michael Fischer
May 17, 2018·IUCrJ·Gemma TintiJan Pieter Abrahams

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