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Bobonich, F. M.; Solomakha, V. N.; Chubirka, L. A.

doi:10.1023/a:1010461611025

Cited by 6 publications

(4 citation statements)

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“…11 Sparked by the potential use of AlPOs and SAPOs in heat transformation applications, a number of researchers have investigated the adsorption of water in these systems. For example, water adsorption experiments using powder samples were performed for AlPO-5 (AFI topology), 12,13 AlPO-17 (ERI), 13 AlPO-18 (AEI), [12][13][14][15][16] SAPO-34 (CHA), 6,[12][13][14]16 and a triclinically distorted CHA-type system termed AlPO-tric. 16 These materials typically exhibit S-shaped water adsorption isotherms and isobars, a feature that is attractive because a large loading spread can be reached upon a moderate change in pressure and/or temperature (the loading spread corresponds to the difference in water uptake between adsorption and desorption conditions; a larger loading spread leads to a higher attainable energy density).…”

Section: Introductionmentioning

confidence: 99%

“…Dispersion-corrected density-functional theory (DFT-D) calculations are employed to study the adsorption in six structurally different AlPOs and their SAPO analogues. In addition to AlPO-34/SAPO-34, 36,37 AlPO-17/SAPO-17, [37][38][39][40] and AlPO-18/SAPO-18, 38,41,42 pairs where either the AlPO or the SAPO system has already been proposed as adsorbent for heat transformation applications, 5,6,[12][13][14][15][16]20 three other systems are evaluated: AlPO-GIS/SAPO-43, 40,43,44 AlPO-AFX/ SAPO-56, 45 and AlPO-RHO/SAPO-RHO. 9,46,47 With the exception of the last two systems, which so far have only been reported as SAPO materials, not as pure aluminophosphates, all other materials have been successfully synthesised in both AlPO and SAPO form.…”

Section: Introductionmentioning

confidence: 99%

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Interaction of water with (silico)aluminophosphate zeotypes: a comparative investigation using dispersion-corrected DFT

Fischer

2016

Phys. Chem. Chem. Phys.

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Porous aluminophosphates (AlPOs) and silicoaluminophosphates (SAPOs) with zeolite-like structures have received considerable attention as potential adsorbents for heat transformation applications using water adsorption/desorption cycles. Since a detailed experimental characterisation of the water adsorption properties has only been performed for some of these materials, such as AlPO-18 (AEI topology) and SAPO-34 (CHA topology), more systematic insights regarding the influence of the pore topology and (for SAPOs) the arrangement of the framework protons on the affinity towards water are lacking. To study the relationships between structure and properties in more detail, the interaction of water with six structurally different AlPOs (with AEI, AFX, CHA, ERI, GIS, RHO topologies) and their SAPO analogues was investigated using dispersion-corrected density-functional theory (DFT-D) calculations. Different possible locations of silicon atoms and charge-balancing protons were considered for the SAPO systems. The calculations for SAPOs at low water loadings (one H2O molecule per framework proton) revealed that the interaction energies exhibit a considerable variation, ranging from -75 to -100 kJ mol(-1) (per water molecule). The differences in interaction energy were rationalised with the different structural environment of the framework protons at which the water molecules are adsorbed. At high water uptakes (near saturation), interaction energies in the range of -65 kJ mol(-1) were obtained for all AlPOs, and there was no evidence for a marked influence of pore size and/or topology on the interaction strength. The interaction of water with SAPOs was found to be approximately 5 kJ mol(-1) stronger than for AlPOs due to an increased contribution of electrostatic interactions. An analysis of the structural changes upon water adsorption revealed striking differences between the distinct topologies, with the materials with GIS and RHO topologies being distorted much more drastically than the systems based on double six-ring (d6r) units. Moreover, the direct coordination of water molecules to framework aluminium atoms occurs more frequently in these materials, an observation that points towards a reduced structural stability upon hydration.

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Interaction of water with (silico)aluminophosphate zeotypes: a comparative investigation using dispersion-corrected DFT

Fischer

2016

Phys. Chem. Chem. Phys.

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“…The physical and chemical properties revels that the nodules in general has high porosity, large specific surface area [17]. It has high structural stability [18].…”

Section: Marine Ferromanganise Nodulementioning

confidence: 99%

Nox Reduction by Using Urea Injection and Marine Ferromanganese Nodule as Scr of a Diesel Engine Fulled With Soybean Oil Methyl Ester (Some)

Ghosh¹

2013

IOSRJEN

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: Across the globe, researchers are concentrating on to reduce the tail pipe emissions, which have high environmental impact either by adapting to new technologies or alternate fuels or both. Soybean oil methyl ester (SOME) is chosen as alternative fuel for diesel engines. It is renewable, non-toxic and offer potential reduction in CO; HC and smoke emissions due to higher O 2 contents in it compared to diesel fuel but higher nitrogen oxides (NOx) emission. Nitrogen oxides (NOx) in the atmosphere cause serious environmental problems, such as photochemical oxidant, acid rain, and global warming. The removal of nitrogen oxides (NOx) from the exhaust of diesel engines is still a very challenging problem even though there have been many studies. Technologies available for NOx reductions either enhance other polluting gas emissions or increase fuel consumptionThe objective of this work is to investigate the possibility of decreasing the NOx emissions in the tail pipe of a diesel engine. Injection of aqueous solutions of urea in the tail pipe of a diesel engine for the reduction of oxides of nitrogen (NOx) was carried out in a four stroke, single cylinder, water cooled, constant speed diesel engine fuelled with Soybean oil methyl ester (SOME). Four observations were made for the exhaust emission NOx analysis of concentration of urea solution 0%, 10%, 20%, and 30% by weight with different flow rates of urea solution as reductant by fitting Marine Ferromanganese nodule as SCR catalyst. It was observed that 60.56% of NOx reduction achieved.

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“…9 The effectiveness of the SAPO catalyst is in the methanol to olefin (MTO) conversion. 10 SAPO-34 (CHA-8 ring), 11 SAPO-18 (AEI-8 ring), 12,13 and SAPO-17 (ERI-8 ring) 14 are suitable acidic catalysts in the MTO reaction. 15–17 In all the three considered structures, their cavities are connected through eight-ring windows 18 and have six 8-membered rings in each cage.…”

Section: Introductionmentioning

confidence: 99%

Controlling product selectivity and catalyst lifetime by altering acid strength, cavity size of SAPO, and diffusion rate of methanol in the MTO reaction: DFT and MD calculations

Soheili,

Nakhaei Pour

2024

Phys. Chem. Chem. Phys.

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Cited by 6 publications

References 1 publication

Interaction of water with (silico)aluminophosphate zeotypes: a comparative investigation using dispersion-corrected DFT

Interaction of water with (silico)aluminophosphate zeotypes: a comparative investigation using dispersion-corrected DFT

Nox Reduction by Using Urea Injection and Marine Ferromanganese Nodule as Scr of a Diesel Engine Fulled With Soybean Oil Methyl Ester (Some)

Controlling product selectivity and catalyst lifetime by altering acid strength, cavity size of SAPO, and diffusion rate of methanol in the MTO reaction: DFT and MD calculations

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