Investigation of NaY Zeolite with adsorbed CO2 by neutron powder diffraction

Wong‐Ng, W.; Kaduk, James A.; Huang, Q.; Espinal, Laura; Lan, Lan; Burress, Jacob

doi:10.1016/j.micromeso.2013.01.024

Cited by 58 publications

(32 citation statements)

References 47 publications

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“…Only linear CO 2 molecules were then used in all the manual and sequential refinements. This evidence confirms that carbonate species are present in X zeolites only (Arletti et al, 2016;Pirngruber et al, 2010;Busca, 2017;Wong-Ng et al, 2013) and are unlikely in Y zeolite. The positions of Na atoms were treated as disordered sites, i.e.…”

Section: Dynamic Structural Analysis 41 Location Of Extra-frameworksupporting

confidence: 78%

“…A structural model was then built from the SHELX refinement of one data set out of five (every 10 K), considering all positions of CO 2 , water and Na + atoms found from manual structure solution. Concerning CO 2 conformation, it is generally considered that CO 2 in zeolites can be found as a linear molecule, even if density functional theory (DFT) calculations (Wong-Ng et al, 2013) suggest that a bending of CO 2 (with an OCO angle of about 150 ) requires a limited energy cost. On the other hand, the partial conversion of CO 2 to carbonate (OCO bond of 120 ) may result in an electron density interpretable only by a bent CO 2 (Wong-Ng et al, 2013).…”

Section: Dynamic Structural Analysis 41 Location Of Extra-frameworkmentioning

confidence: 99%

“…Concerning CO 2 conformation, it is generally considered that CO 2 in zeolites can be found as a linear molecule, even if density functional theory (DFT) calculations (Wong-Ng et al, 2013) suggest that a bending of CO 2 (with an OCO angle of about 150 ) requires a limited energy cost. On the other hand, the partial conversion of CO 2 to carbonate (OCO bond of 120 ) may result in an electron density interpretable only by a bent CO 2 (Wong-Ng et al, 2013). For these reasons, the initial refinement of CO 2 was carried out without constraints on the OCO bond angle to verify CO 2 linearity.…”

Section: Dynamic Structural Analysis 41 Location Of Extra-frameworkmentioning

confidence: 99%

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CO₂ adsorption in Y zeolite: a structural and dynamic view by a novel principal-component-analysis-assisted in situ single-crystal X-ray diffraction experiment

et al. 2019

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The increasing efficiency of detectors and brightness of X-rays in both laboratory and large-scale facilities allow the collection of full single-crystal X-ray data sets within minutes. The analysis of these `crystallographic big data' requires new tools and approaches. To answer these needs, the use of principal component analysis (PCA) is proposed to improve the efficiency and speed of the analysis. Potentialities and limitations of PCA were investigated using single-crystal X-ray diffraction (XRD) data collected in situ on Y zeolite, in which CO2, acting as an active species, is thermally adsorbed while cooling from 300 to 200 K. For the first time, thanks to the high sensitivity of single-crystal XRD, it was possible to determine the sites where CO2 is adsorbed, the increase in their occupancy while the temperature is decreased, and the correlated motion of active species, i.e. CO2, H2O and Na+. PCA allowed identification and elimination of problematic data sets, and better understanding of the trends of the occupancies of CO2, Na+ and water. The quality of the data allowed for the first time calculation of the enthalpy (ΔH) and entropy (ΔS) of the CO2 adsorption by applying the van 't Hoff equation to in situ single-crystal data. The calculation of thermodynamic values was carried out by both traditional and PCA-based approaches, producing comparable results. The obtained ΔH value is significant and involves systems (CO2 and Y zeolite) with no toxicity, superb stability and chemical inertness. Such features, coupled with the absence of carbonate formation and framework inertness upon adsorption, were demonstrated for the bulk crystal by the single-crystal experiment, and suggest that the phenomenon can be easily reversed for a large number of cycles, with CO2 released on demand. The main advantages of PCA-assisted analysis reside in its speed and in the possibility of it being applied directly to raw data, possibly as an `online' data-quality test during data collection, without any a priori knowledge of the crystal structure.

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Section: Dynamic Structural Analysis 41 Location Of Extra-frameworksupporting

confidence: 78%

Section: Dynamic Structural Analysis 41 Location Of Extra-frameworkmentioning

confidence: 99%

Section: Dynamic Structural Analysis 41 Location Of Extra-frameworkmentioning

confidence: 99%

See 1 more Smart Citation

CO₂ adsorption in Y zeolite: a structural and dynamic view by a novel principal-component-analysis-assisted in situ single-crystal X-ray diffraction experiment

et al. 2019

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“…Their density functional theory (DFT) and vibrationalmode analysis of the adsorbed CO 2 showed that the CO 2 molecules are attached to the Mg ions in the end-on orientation, whereas the rotation motion of the rest of the molecule gives rise to strong disorder, resulting in the bent appearance of CO 2 . Similarly effects have been observed for CO 2 molecules in zeolite NaY [9].…”

Section: Resultssupporting

confidence: 76%

CO 2 capture and positional disorder in Cu 3 (1,3,5-benzenetricarboxylate) 2 : An in situ laboratory X-ray powder diffraction study

Wong‐Ng

Levin

Kaduk

et al. 2016

Journal of Alloys and Compounds

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“…Porous materials which offer a wide range of compositions and structures suitable for adsorption and capture of CO 2 [4] near atmospheric pressure and over various temperature ranges include zeolites [5,6], activated carbon [7], smectites [8], oxide materials such as calcium oxide [9], lithium zirconates [10], and hydrotalcites [11]. There are also a vast number of reported…”

Section: Introductionmentioning

confidence: 99%

Crystallography of Representative MOFs Based on Pillared Cyanonickelate (PICNIC) Architecture

2016

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Abstract:The pillared layer motif is a commonly used route to porous coordination polymers or metal organic frameworks (MOFs). Materials based on the pillared cyano-bridged architecture, [Ni'(L)Ni(CN) 4 ] n (L = pillar organic ligands), also known as PICNICs, have been shown to be especially diverse where pore size and pore functionality can be varied by the choice of pillar organic ligand. In addition, a number of PICNICs form soft porous structures that show reversible structure transitions during the adsorption and desorption of guests. The structural flexibility in these materials can be affected by relatively minor differences in ligand design, and the physical driving force for variations in host-guest behavior in these materials is still not known. One key to understanding this diversity is a detailed investigation of the crystal structures of both rigid and flexible PICNIC derivatives. This article gives a brief review of flexible MOFs. It also reports the crystal structures of five PICNICS from our laboratories including three 3-D porous frameworks (Ni-Bpene, NI-BpyMe, Ni-BpyNH2), one 2-D layer (Ni-Bpy), and one 1-D chain (Ni-Naph) compound. The sorption data of BpyMe for CO 2 , CH 4 and N 2 is described. The important role of NH 3 (from the solvent of crystallization) as blocking ligands which prevent the polymerization of the 1-D chains and 2-D layers to become 3D porous frameworks in the Ni-Bpy and Ni-Naph compounds is also addressed.

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Investigation of NaY Zeolite with adsorbed CO2 by neutron powder diffraction

Cited by 58 publications

References 47 publications

CO₂ adsorption in Y zeolite: a structural and dynamic view by a novel principal-component-analysis-assisted in situ single-crystal X-ray diffraction experiment

CO₂ adsorption in Y zeolite: a structural and dynamic view by a novel principal-component-analysis-assisted in situ single-crystal X-ray diffraction experiment

CO 2 capture and positional disorder in Cu 3 (1,3,5-benzenetricarboxylate) 2 : An in situ laboratory X-ray powder diffraction study

Crystallography of Representative MOFs Based on Pillared Cyanonickelate (PICNIC) Architecture

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Investigation of NaY Zeolite with adsorbed CO2 by neutron powder diffraction

Cited by 58 publications

References 47 publications

CO2 adsorption in Y zeolite: a structural and dynamic view by a novel principal-component-analysis-assisted in situ single-crystal X-ray diffraction experiment

CO2 adsorption in Y zeolite: a structural and dynamic view by a novel principal-component-analysis-assisted in situ single-crystal X-ray diffraction experiment

CO 2 capture and positional disorder in Cu 3 (1,3,5-benzenetricarboxylate) 2 : An in situ laboratory X-ray powder diffraction study

Crystallography of Representative MOFs Based on Pillared Cyanonickelate (PICNIC) Architecture

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Product

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CO₂ adsorption in Y zeolite: a structural and dynamic view by a novel principal-component-analysis-assisted in situ single-crystal X-ray diffraction experiment

CO₂ adsorption in Y zeolite: a structural and dynamic view by a novel principal-component-analysis-assisted in situ single-crystal X-ray diffraction experiment