An Ultrahigh CO2-Loaded Silicalite-1 Zeolite: Structural Stability and Physical Properties at High Pressures and Temperatures

Tomas Marqueno; David Santamaria-Perez; Javier Ruiz-Fuertes; Raquel Chulia-Jordan; Jose L. Jorda; Fernando Rey; Chris McGuire; Abby Kavner; Simon MacLeod; Dominik Daisenberger; Catalin Popescu; Placida Rodriguez-Hernandez; Alfonso Munoz

doi:10.1021/acs.inorgchem.8b00523

An Ultrahigh CO2-Loaded Silicalite-1 Zeolite: Structural Stability and Physical Properties at High Pressures and Temperatures

Tomas Marqueno, David Santamaria-Perez^*, Javier Ruiz-Fuertes, Raquel Chulia-Jordan, Jose L. Jorda, Fernando Rey, Chris McGuire, Abby Kavner, Simon MacLeod, Dominik Daisenberger, Catalin Popescu, Placida Rodriguez-Hernandez, Alfonso Munoz

^*Corresponding author for this work

School of Physics and Astronomy

Research output: Contribution to journal › Article › peer-review

Abstract

We report the formation of an ultrahigh CO2-loaded pure-SiO2, silicalite-1 structure at high pressure (0.7 GPa) from the interaction of empty zeolite and fluid CO, medium. The CO2-filled structure was characterized in situ by means of synchrotron powder X-ray diffraction. Rietveld refinements and Fourier recycling allowed the location of 16 guest carbon dioxide molecules per unit cell within the straight and sinusoidal channels of the porous framework to be analyzed. The complete filling of pores by CO, molecules favors structural stability under compression, avoiding pressure-induced amorphization below 20 GPa, and significantly reduces the compressibility of the system compared to that of the parental empty one. The structure of CO2-loaded silicalite-1 was also monitored at high pressures and temperatures, and its thermal expansivity was estimated.

Original language	English
Pages (from-to)	6447-6455
Number of pages	9
Journal	Inorganic Chemistry
Volume	57
Issue number	11
Early online date	8 May 2018
DOIs	https://doi.org/10.1021/acs.inorgchem.8b00523
Publication status	Published - 4 Jun 2018

Keywords

INITIO MOLECULAR-DYNAMICS
TOTAL-ENERGY CALCULATIONS
POWDER DIFFRACTION
CARBON-DIOXIDE
CO2
ADSORPTION
BEHAVIOR
METALS
TRANSITION
SIMULATION

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10.1021/acs.inorgchem.8b00523

https://pubs.acs.org/doi/10.1021/acs.inorgchem.8b00523

Cite this

Marqueno, T., Santamaria-Perez, D., Ruiz-Fuertes, J., Chulia-Jordan, R., Jorda, J. L., Rey, F., McGuire, C., Kavner, A., MacLeod, S., Daisenberger, D., Popescu, C., Rodriguez-Hernandez, P., & Munoz, A. (2018). An Ultrahigh CO2-Loaded Silicalite-1 Zeolite: Structural Stability and Physical Properties at High Pressures and Temperatures. Inorganic Chemistry, 57(11), 6447-6455. https://doi.org/10.1021/acs.inorgchem.8b00523

Marqueno, Tomas ; Santamaria-Perez, David ; Ruiz-Fuertes, Javier ; Chulia-Jordan, Raquel ; Jorda, Jose L. ; Rey, Fernando ; McGuire, Chris ; Kavner, Abby ; MacLeod, Simon ; Daisenberger, Dominik ; Popescu, Catalin ; Rodriguez-Hernandez, Placida ; Munoz, Alfonso. / An Ultrahigh CO2-Loaded Silicalite-1 Zeolite : Structural Stability and Physical Properties at High Pressures and Temperatures. In: Inorganic Chemistry. 2018 ; Vol. 57, No. 11. pp. 6447-6455.

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title = "An Ultrahigh CO2-Loaded Silicalite-1 Zeolite: Structural Stability and Physical Properties at High Pressures and Temperatures",

abstract = "We report the formation of an ultrahigh CO2-loaded pure-SiO2, silicalite-1 structure at high pressure (0.7 GPa) from the interaction of empty zeolite and fluid CO, medium. The CO2-filled structure was characterized in situ by means of synchrotron powder X-ray diffraction. Rietveld refinements and Fourier recycling allowed the location of 16 guest carbon dioxide molecules per unit cell within the straight and sinusoidal channels of the porous framework to be analyzed. The complete filling of pores by CO, molecules favors structural stability under compression, avoiding pressure-induced amorphization below 20 GPa, and significantly reduces the compressibility of the system compared to that of the parental empty one. The structure of CO2-loaded silicalite-1 was also monitored at high pressures and temperatures, and its thermal expansivity was estimated.",

keywords = "INITIO MOLECULAR-DYNAMICS, TOTAL-ENERGY CALCULATIONS, POWDER DIFFRACTION, CARBON-DIOXIDE, CO2, ADSORPTION, BEHAVIOR, METALS, TRANSITION, SIMULATION",

author = "Tomas Marqueno and David Santamaria-Perez and Javier Ruiz-Fuertes and Raquel Chulia-Jordan and Jorda, {Jose L.} and Fernando Rey and Chris McGuire and Abby Kavner and Simon MacLeod and Dominik Daisenberger and Catalin Popescu and Placida Rodriguez-Hernandez and Alfonso Munoz",

year = "2018",

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doi = "10.1021/acs.inorgchem.8b00523",

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Marqueno, T, Santamaria-Perez, D, Ruiz-Fuertes, J, Chulia-Jordan, R, Jorda, JL, Rey, F, McGuire, C, Kavner, A, MacLeod, S, Daisenberger, D, Popescu, C, Rodriguez-Hernandez, P & Munoz, A 2018, 'An Ultrahigh CO2-Loaded Silicalite-1 Zeolite: Structural Stability and Physical Properties at High Pressures and Temperatures', Inorganic Chemistry, vol. 57, no. 11, pp. 6447-6455. https://doi.org/10.1021/acs.inorgchem.8b00523

An Ultrahigh CO2-Loaded Silicalite-1 Zeolite : Structural Stability and Physical Properties at High Pressures and Temperatures. / Marqueno, Tomas; Santamaria-Perez, David; Ruiz-Fuertes, Javier; Chulia-Jordan, Raquel; Jorda, Jose L.; Rey, Fernando; McGuire, Chris; Kavner, Abby; MacLeod, Simon; Daisenberger, Dominik; Popescu, Catalin; Rodriguez-Hernandez, Placida; Munoz, Alfonso.

In: Inorganic Chemistry, Vol. 57, No. 11, 04.06.2018, p. 6447-6455.

Research output: Contribution to journal › Article › peer-review

TY - JOUR

T1 - An Ultrahigh CO2-Loaded Silicalite-1 Zeolite

T2 - Structural Stability and Physical Properties at High Pressures and Temperatures

AU - Marqueno, Tomas

AU - Santamaria-Perez, David

AU - Ruiz-Fuertes, Javier

AU - Chulia-Jordan, Raquel

AU - Jorda, Jose L.

AU - Rey, Fernando

AU - McGuire, Chris

AU - Kavner, Abby

AU - MacLeod, Simon

AU - Daisenberger, Dominik

AU - Popescu, Catalin

AU - Rodriguez-Hernandez, Placida

AU - Munoz, Alfonso

PY - 2018/6/4

Y1 - 2018/6/4

N2 - We report the formation of an ultrahigh CO2-loaded pure-SiO2, silicalite-1 structure at high pressure (0.7 GPa) from the interaction of empty zeolite and fluid CO, medium. The CO2-filled structure was characterized in situ by means of synchrotron powder X-ray diffraction. Rietveld refinements and Fourier recycling allowed the location of 16 guest carbon dioxide molecules per unit cell within the straight and sinusoidal channels of the porous framework to be analyzed. The complete filling of pores by CO, molecules favors structural stability under compression, avoiding pressure-induced amorphization below 20 GPa, and significantly reduces the compressibility of the system compared to that of the parental empty one. The structure of CO2-loaded silicalite-1 was also monitored at high pressures and temperatures, and its thermal expansivity was estimated.

AB - We report the formation of an ultrahigh CO2-loaded pure-SiO2, silicalite-1 structure at high pressure (0.7 GPa) from the interaction of empty zeolite and fluid CO, medium. The CO2-filled structure was characterized in situ by means of synchrotron powder X-ray diffraction. Rietveld refinements and Fourier recycling allowed the location of 16 guest carbon dioxide molecules per unit cell within the straight and sinusoidal channels of the porous framework to be analyzed. The complete filling of pores by CO, molecules favors structural stability under compression, avoiding pressure-induced amorphization below 20 GPa, and significantly reduces the compressibility of the system compared to that of the parental empty one. The structure of CO2-loaded silicalite-1 was also monitored at high pressures and temperatures, and its thermal expansivity was estimated.

KW - INITIO MOLECULAR-DYNAMICS

KW - TOTAL-ENERGY CALCULATIONS

KW - POWDER DIFFRACTION

KW - CARBON-DIOXIDE

KW - CO2

KW - ADSORPTION

KW - BEHAVIOR

KW - METALS

KW - TRANSITION

KW - SIMULATION

U2 - 10.1021/acs.inorgchem.8b00523

DO - 10.1021/acs.inorgchem.8b00523

M3 - Article

VL - 57

SP - 6447

EP - 6455

JO - Inorganic Chemistry

JF - Inorganic Chemistry

SN - 0020-1669

IS - 11

ER -