Structural Evolution of CO2-Filled Pure Silica LTA Zeolite under High-Pressure High-Temperature Conditions

Santamaría-Pérez, David; Marqueño, Tomas; MacLeod, Simon; Ruiz-Fuertes, Javier; Daisenberger, Dominik; Chuliá-Jordan, Raquel; Errandonea, Daniel; Jordá, Jose Luis; Rey, Fernando; McGuire, Chris; Mahkluf, Adam; Kavner, Abby; Popescu, Catalin

doi:10.1021/acs.chemmater.7b01158

Title: Structural Evolution of CO₂-Filled Pure Silica LTA Zeolite under High-Pressure High-Temperature Conditions

Journal Article · Mon May 01 00:00:00 EDT 2017 · Chemistry of Materials

DOI:https://doi.org/10.1021/acs.chemmater.7b01158· OSTI ID:1368292

^[1]; Marqueño, Tomas ^[1]; MacLeod, Simon ^[2]; Ruiz-Fuertes, Javier ^[1]; Daisenberger, Dominik ^[3]; Chuliá-Jordan, Raquel ^[1];

^[1]; Jordá, Jose Luis ^[4]; Rey, Fernando ^[4]; McGuire, Chris ^[5]; Mahkluf, Adam ^[5]; Kavner, Abby ^[5]; Popescu, Catalin ^[6]

Univ. de Valencia (Spain)
Atomic Weapons Establishment, Reading (United Kingdom); Imperial College London (United Kingdom)
Diamond Light Source, Didcot (United Kingdom)
Univ. Politècnica de València − Consejo Superior de Investigaciones Científicas, Valencia (Spain)
Univ. of California, Los Angeles, CA (United States)
ALBA-CELLS, Cerdanyola (Spain)

The crystal structure of CO₂-filled pure-SiO₂ LTA zeolite has been studied at high pressures and temperatures using synchrotron-based X-ray powder diffraction. Its structure consists of 13 CO₂ guest molecules, 12 of them accommodated in the large α-cages and one in the β-cages, giving a SiO₂/CO₂ stoichiometric ratio smaller than 2. The structure remains stable under pressure up to 20 GPa with a slight pressure-dependent rhombohedral distortion, indicating that pressure-induced amorphization is prevented by the insertion of guest species in this open framework. The ambient-temperature lattice compressibility has been determined. In situ high-pressure resistive-heating experiments up to 750 K allow us to estimate the thermal expansivity at P ≈ 5 GPa. Our data confirm that the insertion of CO₂ reverses the negative thermal expansion of the empty zeolite structure. No evidence of any chemical reaction was observed. Finally, the possibility of synthesizing a silicon carbonate at high temperatures and higher pressures is discussed in terms of the evolution of C–O and Si–O distances between molecular and framework atoms.

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Research Organization:: Argonne National Laboratory (ANL), Argonne, IL (United States)

Sponsoring Organization:: USDOE Office of Science (SC); National Science Foundation (NSF)

Grant/Contract Number:: AC02-06CH11357; EAR 11-57758; FG02-94ER14466

OSTI ID:: 1368292

Journal Information:: Chemistry of Materials, Vol. 29, Issue 10; ISSN 0897-4756

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: ENGLISH

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Cited by: 17 works

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Oxidation of High Yield Strength Metals Tungsten and Rhenium in High-Pressure High-Temperature Experiments of Carbon Dioxide and Carbonates Chuliá-Jordán, Raquel; Santamaría-Pérez, David; Marqueño, Tomás Crystals, Vol. 9, Issue 12 https://doi.org/10.3390/cryst9120676	journal	December 2019
Post-tilleyite, a dense calcium silicate-carbonate phase Santamaria-Perez, David; Ruiz-Fuertes, Javier; Peña-Alvarez, Miriam Scientific Reports, Vol. 9, Issue 1 https://doi.org/10.1038/s41598-019-44326-9	journal	May 2019
Unravelling the High-Pressure Behaviour of Dye-Zeolite L Hybrid Materials Gigli, Lara; Arletti, Rossella; Fois, Ettore Crystals, Vol. 8, Issue 2 https://doi.org/10.3390/cryst8020079	journal	February 2018
Supramolecular Organization in Confined Nanospaces Tabacchi, Gloria ChemPhysChem, Vol. 19, Issue 11 https://doi.org/10.1002/cphc.201701090	journal	April 2018
Supramolecular organization in confined nanospaces Tabacchi, Gloria figshare https://doi.org/10.6084/m9.figshare.6220394	text	January 2021
Supramolecular organization in confined nanospaces Tabacchi, Gloria figshare https://doi.org/10.6084/m9.figshare.6220394.v1	text	January 2018
Unravelling the High-Pressure Behaviour of Dye-Zeolite L Hybrid Materials Tabacchi, Gloria figshare https://doi.org/10.6084/m9.figshare.5851671.v1	text	January 2018
Post-tilleyite, a dense calcium silicate-carbonate phase Santamaria-Perez, David; Ruiz-Fuertes, Javier; Peña-Alvarez, Miriam Deutsches Elektronen-Synchrotron, DESY, Hamburg https://doi.org/10.3204/pubdb-2021-03173	text	January 2019
Supramolecular organization in confined nanospaces Tabacchi, Gloria figshare https://doi.org/10.6084/m9.figshare.6220394.v2	text	January 2021

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Title: Structural Evolution of CO₂-Filled Pure Silica LTA Zeolite under High-Pressure High-Temperature Conditions