Ionization-Facilitated Formation of 2D (Alumino)Silicate–Noble Gas Clathrate Compounds

Zhong, Jian-Qiang; Wang, Mengen; Akter, Nusnin; Kestell, John D.; Niu, Tianchao; Boscoboinik, Alejandro M.; Kim, Taejin; Stacchiola, Dario J.; Wu, Qin; Lu, Deyu; Boscoboinik, Jorge Anibal

doi:10.1002/adfm.201806583

Title: Ionization-Facilitated Formation of 2D (Alumino)Silicate–Noble Gas Clathrate Compounds

Abstract

The nanoscale confinement of noble gases at noncryogenic temperatures is crucial for many applications including noble gas separations, nuclear waste remediation, and the removal of radon. However, this process is extremely difficult primarily due to the weak trapping forces of the host matrices upon noble gas physisorption. The formation of 2D clathrate compounds, which result from trapping noble gas atoms (Ar, Kr, and Xe) inside nanocages of ultrathin silica and aluminosilicate crystalline nanoporous frameworks at 300 K, is reported. The formation of the 2D clathrate compounds is attributed to a novel activated physisorption mechanism, facilitated by ionization of noble gas atoms. Combined X-ray photoelectron spectroscopy (XPS) and density functional theory (DFT) studies provide evidence of an initial ionization process that significantly reduces the apparent trapping barrier. Noble gas ions become neutralized upon entering the cages, and their desorption requires unprecedentedly high temperatures, even in ultrahigh vacuum conditions. From 2D aluminosilicate films these temperatures are 348 K (Ar), 498 K (Kr), and 673 K (Xe). DFT calculations also predict that Rn can be trapped in 2D aluminosilicates with an even higher desorption temperature of 775 K. This work highlights a new ionization-facilitated trapping mechanism resulting in the thinnest family of clathratesmore » ever reported.« less

Authors:

Zhong, Jian-Qiang ^[1]; Wang, Mengen ^[2]; Akter, Nusnin ^[2]; Kestell, John D. ^[1];

^[1]; Boscoboinik, Alejandro M. ^[3]; Kim, Taejin ^[4];

^[1]; Wu, Qin ^[1];

^[1];

^[1]

Brookhaven National Lab. (BNL), Upton, NY (United States). Center for Functional Nanomaterials
Brookhaven National Lab. (BNL), Upton, NY (United States). Center for Functional Nanomaterials; Stony Brook Univ., NY (United States). Materials Science and Chemical Engineering Dept.
National Univ. of San Luis (Argentina). CONICET. Inst. of Applied Physics (INFAP); Univ. of Wisconsin, Milwaukee, WI (United States). Dept. of Chemistry
Stony Brook Univ., NY (United States). Materials Science and Chemical Engineering Dept.

Publication Date:: Wed Mar 06 00:00:00 EST 2019

Research Org.:: Brookhaven National Laboratory (BNL), Upton, NY (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES); BNL Laboratory Directed Research and Development (LDRD) Program

OSTI Identifier:: 1504404

Alternate Identifier(s):: OSTI ID: 1498167

Report Number(s):: BNL-211478-2019-JAAM
Journal ID: ISSN 1616-301X

Grant/Contract Number:: SC0012704; AC02-05CH11231

Resource Type:: Accepted Manuscript

Journal Name:: Advanced Functional Materials

Additional Journal Information:: Journal Volume: 29; Journal Issue: 20; Journal ID: ISSN 1616-301X

Publisher:: Wiley

Country of Publication:: United States

Language:: English

Subject:: 36 MATERIALS SCIENCE; 2D zeolites; activated physisorption; gas separation; noble gas clathrate; single atom trapping

Citation Formats


                    Zhong, Jian-Qiang, Wang, Mengen, Akter, Nusnin, Kestell, John D., Niu, Tianchao, Boscoboinik, Alejandro M., Kim, Taejin, Stacchiola, Dario J., Wu, Qin, Lu, Deyu, and Boscoboinik, Jorge Anibal. Ionization-Facilitated Formation of 2D (Alumino)Silicate–Noble Gas Clathrate Compounds.  United States: N. p., 2019. 
Web.  doi:10.1002/adfm.201806583.

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                    Zhong, Jian-Qiang, Wang, Mengen, Akter, Nusnin, Kestell, John D., Niu, Tianchao, Boscoboinik, Alejandro M., Kim, Taejin, Stacchiola, Dario J., Wu, Qin, Lu, Deyu, & Boscoboinik, Jorge Anibal. Ionization-Facilitated Formation of 2D (Alumino)Silicate–Noble Gas Clathrate Compounds.  United States.  https://doi.org/10.1002/adfm.201806583

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                    Zhong, Jian-Qiang, Wang, Mengen, Akter, Nusnin, Kestell, John D., Niu, Tianchao, Boscoboinik, Alejandro M., Kim, Taejin, Stacchiola, Dario J., Wu, Qin, Lu, Deyu, and Boscoboinik, Jorge Anibal. Wed .  
"Ionization-Facilitated Formation of 2D (Alumino)Silicate–Noble Gas Clathrate Compounds".  United States.  https://doi.org/10.1002/adfm.201806583.  https://www.osti.gov/servlets/purl/1504404.

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@article{osti_1504404,

  title        = {Ionization-Facilitated Formation of 2D (Alumino)Silicate–Noble Gas Clathrate Compounds},

  author       = {Zhong, Jian-Qiang and Wang, Mengen and Akter, Nusnin and Kestell, John D. and Niu, Tianchao and Boscoboinik, Alejandro M. and Kim, Taejin and Stacchiola, Dario J. and Wu, Qin and Lu, Deyu and Boscoboinik, Jorge Anibal},

  abstractNote = {The nanoscale confinement of noble gases at noncryogenic temperatures is crucial for many applications including noble gas separations, nuclear waste remediation, and the removal of radon. However, this process is extremely difficult primarily due to the weak trapping forces of the host matrices upon noble gas physisorption. The formation of 2D clathrate compounds, which result from trapping noble gas atoms (Ar, Kr, and Xe) inside nanocages of ultrathin silica and aluminosilicate crystalline nanoporous frameworks at 300 K, is reported. The formation of the 2D clathrate compounds is attributed to a novel activated physisorption mechanism, facilitated by ionization of noble gas atoms. Combined X-ray photoelectron spectroscopy (XPS) and density functional theory (DFT) studies provide evidence of an initial ionization process that significantly reduces the apparent trapping barrier. Noble gas ions become neutralized upon entering the cages, and their desorption requires unprecedentedly high temperatures, even in ultrahigh vacuum conditions. From 2D aluminosilicate films these temperatures are 348 K (Ar), 498 K (Kr), and 673 K (Xe). DFT calculations also predict that Rn can be trapped in 2D aluminosilicates with an even higher desorption temperature of 775 K. This work highlights a new ionization-facilitated trapping mechanism resulting in the thinnest family of clathrates ever reported.},

  doi          = {10.1002/adfm.201806583},

  journal      = {Advanced Functional Materials},

  number       = 20,

  volume       = 29,

  place        = {United States},

  year         = {Wed Mar 06 00:00:00 EST 2019},

  month        = {Wed Mar 06 00:00:00 EST 2019}

}

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Inelastic helium scattering studies of ordered Ar, Kr, and Xe monolayers physisorbed on Ag(111): Dispersion curves, scattering cross sections, and excitation line shapes

Journal Article Gibson, K D ; Sibener, S J - J. Chem. Phys.; (United States)

This paper is the first in a series covering our experiments examining the physical properties of ordered overlayers of Ar, Kr, and Xe physisorbed on Ag(111). In this paper, we examine the desorption kinetics of the Xe monolayer/Ag(111) system. Desorption is zeroth order until approx.90% of the monolayer has desorbed, then becomes first order. We also measured the inelastic scattering of an 18 meV He beam from unconstrained monolayers of (111) oriented Ar, Kr, and Xe. The transitions are mapped across the entire surface Brillouin zone from Gamma-bar to M-bar. The data are dispersionless, indicating that for the measured modemore »« less
https://doi.org/10.1063/1.454300

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Citation Formats

High-Temperature Modification of Barium Feldspar journal, September 1951

Growth and Structure of Crystalline Silica Sheet on Ru(0001) journal, September 2010

Stabilization of Oxidized Copper Nanoclusters in Confined Spaces journal, January 2018

Molecular-level descriptions of surface chemistry in kinetic models using density functional theory journal, November 2004

CO adsorption on a silica bilayer supported on Ru(0001) journal, June 2016

Trends in adsorption of noble gases He, Ne, Ar, Kr, and Xe on Pd ( 111 ) ( 3 × 3 ) R 30 ° : All-electron density-functional calculations journal, January 2008

Xe irradiation of graphene on Ir(111): From trapping to blistering journal, August 2015

Radioactive Iodine and Krypton Control for Nuclear Fuel Reprocessing Facilities journal, January 2013

Immobilization of single argon atoms in nano-cages of two-dimensional zeolite model systems journal, July 2017

Self-Assembly of Graphene Nanoblisters Sealed to a Bare Metal Surface journal, February 2016

Atomic Arrangement in Two-Dimensional Silica: From Crystalline to Vitreous Structures journal, September 2012

Oxygen induced reconstruction of a close-packed surface: A LEED IV study on Ru(001)-p(2 × 1)O journal, October 1989

Separation of rare gases and chiral molecules by selective binding in porous organic cages journal, July 2014

Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen journal, January 1989

Noble gas transport into the mantle facilitated by high solubility in amphibole journal, June 2013

Gas Separation through Bilayer Silica, the Thinnest Possible Silica Membrane journal, December 2017

Testing several recent van der Waals density functionals for layered structures journal, August 2014

Numerical investigation of the validity of the Slater-Janak transition-state model in metallic systems journal, October 2005

Ground States of Constrained Systems: Application to Cerium Impurities journal, December 1984

Extreme Confinement of Xenon by Cryptophane-111 in the Solid State journal, December 2014

Growth of two dimensional silica and aluminosilicate bilayers on Pd(111): from incommensurate to commensurate crystalline journal, January 2017

Retention of Xenon in Quartz and Earth's Missing Xenon journal, November 2005

A climbing image nudged elastic band method for finding saddle points and minimum energy paths journal, December 2000

Thin silica films on Ru(0001): monolayer, bilayer and three-dimensional networks of [SiO4] tetrahedra journal, January 2012

Oxidation of the Ru(0001) surface covered by weakly bound, ultrathin silicate films journal, April 2016

Advances in molecular quantum chemistry contained in the Q-Chem 4 program package journal, September 2014

Exploring Zeolite Chemistry with the Tools of Surface Science: Challenges, Opportunities, and Limitations journal, September 2014

Energy Level Shifts at the Silica/Ru(0001) Heterojunction Driven by Surface and Interface Dipoles journal, September 2016

Reactions of xenon with iron and nickel are predicted in the Earth's inner core journal, April 2014

Support effects on the atomic structure of ultrathin silica films on metals journal, April 2012

Guided ionization waves: Theory and experiments journal, July 2014

Statistical mechanics of isomerization dynamics in liquids and the transition state approximation journal, January 1978

Hydrogen adsorption and desorption at the Pt(110)-(1×2) surface: experimental and theoretical study journal, January 2013

Ultrathin Silica Films: The Atomic Structure of Two-Dimensional Crystals and Glasses journal, July 2014

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set journal, July 1996

Growth and Characterization of Crystalline Silica Films on Pd(100) journal, November 2013

Stability of xenon oxides at high pressures journal, November 2012

Consistent van der Waals Radii for the Whole Main Group journal, May 2009

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set journal, October 1996

Surface Trapping of Atoms and Molecules with Dipole Rings journal, March 2008

Building blocks of zeolites on an aluminosilicate ultra-thin film journal, January 2013

Influence of Xe adlayer morphology and electronic structure on image-potential state lifetimes of Ru(0001) journal, January 2000

Exchange functional that tests the robustness of the plasmon description of the van der Waals density functional journal, January 2014

The Atomic Structure of a Metal-Supported Vitreous Thin Silica Film journal, November 2011

Structural investigations of celsian glass derived from Ba-LTA zeolite journal, January 2001

Noble Gas Immobilization in Zeolites journal, November 1982

Interaction of Probe Molecules with Bridging Hydroxyls of Two-Dimensional Zeolites: A Surface Science Approach journal, June 2013

Epitaxial Ni x Pd 1– x (111) Alloy Substrates with Continuously Tunable Lattice Constants for 2D Materials Growth journal, March 2017

Ammonia Synthesis from First-Principles Calculations journal, January 2005

Industrial Gas Handbook book, February 2007

Modeling Zeolites with Metal-Supported Two-Dimensional Aluminosilicate Films journal, April 2012

Mechanism and Prediction of Gas Permeation through Sub-Nanometer Graphene Pores: Comparison of Theory and Simulation journal, July 2017

Van der Waals interactions and the limits of isolated atom models at interfaces journal, May 2016

Stand-alone polarization-modulation infrared reflection absorption spectroscopy instrument optimized for the study of catalytic processes at elevated pressures journal, October 2017

Oxidation and Reduction under Cover: Chemistry at the Confined Space between Ultrathin Nanoporous Silicates and Ru(0001) journal, April 2016

Configuration interaction based on constrained density functional theory: A multireference method journal, October 2007

Defects in bilayer silica and graphene: common trends in diverse hexagonal two-dimensional systems journal, December 2013

Chemistry in confined space through the eyes of surface science—2D porous materials journal, December 2018

Extreme Confinement of Xenon by Cryptophane-111 in the Solid State journal, December 2014

Ammonia Synthesis from First-Principles Calculations. journal, April 2005

Facet engineering accelerates spillover hydrogenation on highly diluted metal nanocatalysts journal, August 2020

High-resolution X-ray luminescence extension imaging journal, February 2021

Surface trapping of atoms and molecules with dipole rings text, January 2008

Oxygen induced reconstruction of a close-packed surface: A LEED IV study on Ru(001)-p(2 × 1)O journal, October 1989

Stability of xenon oxides at high pressures text, January 2012

An exchange functional that tests the robustness of the plasmon description of the van der Waals density functional text, January 2013

Testing several recent van der Waals density functionals for layered structures text, January 2014

High-Temperature Modification of Barium Feldspar
journal, September 1951

Growth and Structure of Crystalline Silica Sheet on Ru(0001)
journal, September 2010

Stabilization of Oxidized Copper Nanoclusters in Confined Spaces
journal, January 2018

Molecular-level descriptions of surface chemistry in kinetic models using density functional theory
journal, November 2004

CO adsorption on a silica bilayer supported on Ru(0001)
journal, June 2016

Trends in adsorption of noble gases He, Ne, Ar, Kr, and Xe on $Pd (111) (\sqrt{3} \times \sqrt{3}) R 30 °$ : All-electron density-functional calculations
journal, January 2008

Xe irradiation of graphene on Ir(111): From trapping to blistering
journal, August 2015

Radioactive Iodine and Krypton Control for Nuclear Fuel Reprocessing Facilities
journal, January 2013

Immobilization of single argon atoms in nano-cages of two-dimensional zeolite model systems
journal, July 2017

Self-Assembly of Graphene Nanoblisters Sealed to a Bare Metal Surface
journal, February 2016

Atomic Arrangement in Two-Dimensional Silica: From Crystalline to Vitreous Structures
journal, September 2012

Oxygen induced reconstruction of a close-packed surface: A LEED IV study on Ru(001)-p(2 × 1)O
journal, October 1989

Separation of rare gases and chiral molecules by selective binding in porous organic cages
journal, July 2014

Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen
journal, January 1989

Noble gas transport into the mantle facilitated by high solubility in amphibole
journal, June 2013

Gas Separation through Bilayer Silica, the Thinnest Possible Silica Membrane
journal, December 2017

Testing several recent van der Waals density functionals for layered structures
journal, August 2014

Numerical investigation of the validity of the Slater-Janak transition-state model in metallic systems
journal, October 2005

Ground States of Constrained Systems: Application to Cerium Impurities
journal, December 1984

Extreme Confinement of Xenon by Cryptophane-111 in the Solid State
journal, December 2014

Growth of two dimensional silica and aluminosilicate bilayers on Pd(111): from incommensurate to commensurate crystalline
journal, January 2017

Retention of Xenon in Quartz and Earth's Missing Xenon
journal, November 2005

A climbing image nudged elastic band method for finding saddle points and minimum energy paths
journal, December 2000

Thin silica films on Ru(0001): monolayer, bilayer and three-dimensional networks of [SiO4] tetrahedra
journal, January 2012

Oxidation of the Ru(0001) surface covered by weakly bound, ultrathin silicate films
journal, April 2016

Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
journal, September 2014

Exploring Zeolite Chemistry with the Tools of Surface Science: Challenges, Opportunities, and Limitations
journal, September 2014

Energy Level Shifts at the Silica/Ru(0001) Heterojunction Driven by Surface and Interface Dipoles
journal, September 2016

Reactions of xenon with iron and nickel are predicted in the Earth's inner core
journal, April 2014

Support effects on the atomic structure of ultrathin silica films on metals
journal, April 2012

Guided ionization waves: Theory and experiments
journal, July 2014

Statistical mechanics of isomerization dynamics in liquids and the transition state approximation
journal, January 1978

Hydrogen adsorption and desorption at the Pt(110)-(1×2) surface: experimental and theoretical study
journal, January 2013

Ultrathin Silica Films: The Atomic Structure of Two-Dimensional Crystals and Glasses
journal, July 2014

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996

Growth and Characterization of Crystalline Silica Films on Pd(100)
journal, November 2013

Stability of xenon oxides at high pressures
journal, November 2012

Consistent van der Waals Radii for the Whole Main Group
journal, May 2009

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996

Surface Trapping of Atoms and Molecules with Dipole Rings
journal, March 2008

Building blocks of zeolites on an aluminosilicate ultra-thin film
journal, January 2013

Influence of Xe adlayer morphology and electronic structure on image-potential state lifetimes of Ru(0001)
journal, January 2000

Exchange functional that tests the robustness of the plasmon description of the van der Waals density functional
journal, January 2014

The Atomic Structure of a Metal-Supported Vitreous Thin Silica Film
journal, November 2011

Structural investigations of celsian glass derived from Ba-LTA zeolite
journal, January 2001

Noble Gas Immobilization in Zeolites
journal, November 1982

Interaction of Probe Molecules with Bridging Hydroxyls of Two-Dimensional Zeolites: A Surface Science Approach
journal, June 2013

Epitaxial Ni _x Pd _{1– x} (111) Alloy Substrates with Continuously Tunable Lattice Constants for 2D Materials Growth
journal, March 2017

Ammonia Synthesis from First-Principles Calculations
journal, January 2005

Industrial Gas Handbook
book, February 2007

Modeling Zeolites with Metal-Supported Two-Dimensional Aluminosilicate Films
journal, April 2012

Mechanism and Prediction of Gas Permeation through Sub-Nanometer Graphene Pores: Comparison of Theory and Simulation
journal, July 2017

Van der Waals interactions and the limits of isolated atom models at interfaces
journal, May 2016

Stand-alone polarization-modulation infrared reflection absorption spectroscopy instrument optimized for the study of catalytic processes at elevated pressures
journal, October 2017

Oxidation and Reduction under Cover: Chemistry at the Confined Space between Ultrathin Nanoporous Silicates and Ru(0001)
journal, April 2016

Configuration interaction based on constrained density functional theory: A multireference method
journal, October 2007

Defects in bilayer silica and graphene: common trends in diverse hexagonal two-dimensional systems
journal, December 2013

Chemistry in confined space through the eyes of surface science—2D porous materials
journal, December 2018

Extreme Confinement of Xenon by Cryptophane-111 in the Solid State
journal, December 2014

Ammonia Synthesis from First-Principles Calculations.
journal, April 2005

Facet engineering accelerates spillover hydrogenation on highly diluted metal nanocatalysts
journal, August 2020

High-resolution X-ray luminescence extension imaging
journal, February 2021

Surface trapping of atoms and molecules with dipole rings
text, January 2008

Oxygen induced reconstruction of a close-packed surface: A LEED IV study on Ru(001)-p(2 × 1)O
journal, October 1989

Stability of xenon oxides at high pressures
text, January 2012

An exchange functional that tests the robustness of the plasmon description of the van der Waals density functional
text, January 2013

Testing several recent van der Waals density functionals for layered structures
text, January 2014