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Title: Metal–organic framework with optimally selective xenon adsorption and separation

Abstract

Nuclear energy is among the most viable alternatives to our current fossil fuel-based energy economy. The mass deployment of nuclear energy as a low-emissions source requires the reprocessing of used nuclear fuel to recover fissile materials and mitigate radioactive waste. A major concern with reprocessing used nuclear fuel is the release of volatile radionuclides such as xenon and krypton that evolve into reprocessing facility off-gas in parts per million concentrations. The existing technology to remove these radioactive noble gases is a costly cryogenic distillation; alternatively, porous materials such as metal-organic frameworks have demonstrated the ability to selectively adsorb xenon and krypton at ambient conditions. Here we carry out a high-throughput computational screening of large databases of metal-organic frameworks and identify SBMOF-1 as the most selective for xenon. We affirm this prediction and report that SBMOF-1 exhibits by far the highest reported xenon adsorption capacity and a remarkable Xe/Kr selectivity under conditions pertinent to nuclear fuel reprocessing.

Authors:
 [1];  [2];  [3];  [4]; ORCiD logo [4];  [5]; ORCiD logo [6];  [7];  [8];  [9]
  1. Pacific Northwest National Lab. (PNNL), Richland, WA (United States). Physical and Computational Science Directorate
  2. Univ. of California, Berkeley, CA (United States). Department of Chemical and Biochemical Engineering
  3. Stony Brook Univ., NY (United States). Department of Geosciences
  4. Pacific Northwest National Lab. (PNNL), Richland, WA (United States). Energy and Environmental Directorate
  5. Stony Brook Univ., NY (United States). Department of Chemistry
  6. Univ. of California, Berkeley, CA (United States). Department of Chemical and Biochemical Engineering ; Institut des Sciences et Ingenierie Chimiques, Valais, Ecole Polytechnique Federale de Lausanne (EPFL) (Switzerland)
  7. Stony Brook Univ., NY (United States). Department of Geosciences and Department of Chemistry; Brookhaven National Lab. (BNL), Upton, NY (United States). Photon Sciences
  8. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Computational Research Division; IMDEA Materials Institute, C/Eric Kandel 2, Madrid (Spain)
  9. Pacific Northwest National Lab. (PNNL), Richland, WA (United States). Physcial and Computational Science Directorate
Publication Date:
Research Org.:
Energy Frontier Research Centers (EFRC) (United States). Center for Gas Separations Relevant to Clean Energy Technologies (CGS); Brookhaven National Laboratory (BNL), Upton, NY (United States); Pacific Northwest National Laboratory (PNNL), Richland, WA (United States); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Science (SC), Workforce Development for Teachers and Scientists (WDTS); National Science Foundation (NSF)
OSTI Identifier:
1340382
Alternate Identifier(s):
OSTI ID: 1290365; OSTI ID: 1379396
Report Number(s):
BNL-112568-2016-JA; PNNL-SA-116761
Journal ID: ISSN 2041-1723
Grant/Contract Number:  
SC0012704; SC0001015; AC05-06OR23100; AC02-05CH11231; AC05-76RL01830; DMR-1231586; CHE-0840483
Resource Type:
Accepted Manuscript
Journal Name:
Nature Communications
Additional Journal Information:
Journal Volume: 7; Journal ID: ISSN 2041-1723
Publisher:
Nature Publishing Group
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; 11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS; 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Inorganic chemistry; Metal-organic frameworks; Xenon; Krypton; MOFs

Citation Formats

Banerjee, Debasis, Simon, Cory M., Plonka, Anna M., Motkuri, Radha K., Liu, Jian, Chen, Xianyin, Smit, Berend, Parise, John B., Haranczyk, Maciej, and Thallapally, Praveen K. Metal–organic framework with optimally selective xenon adsorption and separation. United States: N. p., 2016. Web. doi:10.1038/ncomms11831.
Banerjee, Debasis, Simon, Cory M., Plonka, Anna M., Motkuri, Radha K., Liu, Jian, Chen, Xianyin, Smit, Berend, Parise, John B., Haranczyk, Maciej, & Thallapally, Praveen K. Metal–organic framework with optimally selective xenon adsorption and separation. United States. https://doi.org/10.1038/ncomms11831
Banerjee, Debasis, Simon, Cory M., Plonka, Anna M., Motkuri, Radha K., Liu, Jian, Chen, Xianyin, Smit, Berend, Parise, John B., Haranczyk, Maciej, and Thallapally, Praveen K. Mon . "Metal–organic framework with optimally selective xenon adsorption and separation". United States. https://doi.org/10.1038/ncomms11831. https://www.osti.gov/servlets/purl/1340382.
@article{osti_1340382,
title = {Metal–organic framework with optimally selective xenon adsorption and separation},
author = {Banerjee, Debasis and Simon, Cory M. and Plonka, Anna M. and Motkuri, Radha K. and Liu, Jian and Chen, Xianyin and Smit, Berend and Parise, John B. and Haranczyk, Maciej and Thallapally, Praveen K.},
abstractNote = {Nuclear energy is among the most viable alternatives to our current fossil fuel-based energy economy. The mass deployment of nuclear energy as a low-emissions source requires the reprocessing of used nuclear fuel to recover fissile materials and mitigate radioactive waste. A major concern with reprocessing used nuclear fuel is the release of volatile radionuclides such as xenon and krypton that evolve into reprocessing facility off-gas in parts per million concentrations. The existing technology to remove these radioactive noble gases is a costly cryogenic distillation; alternatively, porous materials such as metal-organic frameworks have demonstrated the ability to selectively adsorb xenon and krypton at ambient conditions. Here we carry out a high-throughput computational screening of large databases of metal-organic frameworks and identify SBMOF-1 as the most selective for xenon. We affirm this prediction and report that SBMOF-1 exhibits by far the highest reported xenon adsorption capacity and a remarkable Xe/Kr selectivity under conditions pertinent to nuclear fuel reprocessing.},
doi = {10.1038/ncomms11831},
journal = {Nature Communications},
number = ,
volume = 7,
place = {United States},
year = {Mon Jun 13 00:00:00 EDT 2016},
month = {Mon Jun 13 00:00:00 EDT 2016}
}

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Three-dimensional coordination polymers based on trimethyltin cation with nicotinic and isonicotinic acids as anticancer agents
journal, October 2017

  • Etaiw, Safaa El-din H.; Fayed, Tarek A.; El-bendary, Mohamed M.
  • Applied Organometallic Chemistry, Vol. 32, Issue 2
  • DOI: 10.1002/aoc.4066

Tunable Porous Coordination Polymers for the Capture, Recovery and Storage of Inhalation Anesthetics
journal, May 2017

  • Abrahams, Brendan F.; Dharma, A. David; Donnelly, Paul S.
  • Chemistry - A European Journal, Vol. 23, Issue 33
  • DOI: 10.1002/chem.201700389

Probing Calcium-Based Metal-Organic Frameworks via Natural Abundance 43 Ca Solid-State NMR Spectroscopy
journal, June 2018

  • Chen, Shoushun; Lucier, Bryan E. G.; Chen, Mansheng
  • Chemistry - A European Journal, Vol. 24, Issue 35
  • DOI: 10.1002/chem.201802164

A Thorium Metal‐Organic Framework with Outstanding Thermal and Chemical Stability
journal, April 2019

  • Carter, Korey P.; Ridenour, J. August; Kalaj, Mark
  • Chemistry – A European Journal, Vol. 25, Issue 29
  • DOI: 10.1002/chem.201901610

Adsorptive Separation of Acetylene from Ethylene in Isostructural Gallate‐Based Metal–Organic Frameworks
journal, December 2019

  • Wang, Jiawei; Li, Liangying; Guo, Lidong
  • Chemistry – A European Journal, Vol. 25, Issue 68
  • DOI: 10.1002/chem.201903952

Structure and Density Comparison of Noble Gas Hydrates Encapsulating Xenon, Krypton and Argon
journal, August 2019


Synthesis of novel nanomaterials and their application in efficient removal of radionuclides
journal, June 2019


XRD-DSC: a screening tool for identifying effective MOFs for selective gas sorption from humid gas streams
journal, February 2019


Capture of organic iodides from nuclear waste by metal-organic framework-based molecular traps
journal, September 2017


Computer-aided discovery of a metal–organic framework with superior oxygen uptake
journal, April 2018


Liquid phase blending of metal-organic frameworks
journal, June 2018


Capturing neon – the first experimental structure of neon trapped within a metal–organic environment
journal, January 2016

  • Wood, Peter A.; Sarjeant, Amy A.; Yakovenko, Andrey A.
  • Chemical Communications, Vol. 52, Issue 65
  • DOI: 10.1039/c6cc04808k

A versatile stimulus-responsive metal–organic framework for size/morphology tunable hollow mesoporous silica and pH-triggered drug delivery
journal, January 2017

  • Zou, Zhen; Li, Siqi; He, Dinggeng
  • Journal of Materials Chemistry B, Vol. 5, Issue 11
  • DOI: 10.1039/c6tb03379b

A microporous metal–organic framework with commensurate adsorption and highly selective separation of xenon
journal, January 2018

  • Xiong, Shunshun; Gong, Youjin; Hu, Shuanglin
  • Journal of Materials Chemistry A, Vol. 6, Issue 11
  • DOI: 10.1039/c7ta11321h

General strategies for effective capture and separation of noble gases by metal–organic frameworks
journal, January 2018


Metal–organic framework derived nanoporous carbons with highly selective adsorption and separation of xenon
journal, January 2018

  • Gong, Youjin; Tang, Yuanming; Mao, Zhenghao
  • Journal of Materials Chemistry A, Vol. 6, Issue 28
  • DOI: 10.1039/c8ta02091d

A nanosized metal–organic framework with small pores for kinetic xenon separation
journal, January 2018

  • Yu, Guangli; Liu, Yueqiao; Zou, Xiaoqin
  • Journal of Materials Chemistry A, Vol. 6, Issue 25
  • DOI: 10.1039/c8ta03509a

Porous organic materials with ultra-small pores and sulfonic functionality for xenon capture with exceptional selectivity
journal, January 2018

  • Li, Jialu; Huang, Ling; Zou, Xiaoqin
  • Journal of Materials Chemistry A, Vol. 6, Issue 24
  • DOI: 10.1039/c8ta03991g

Selective separation of Xe/Kr and adsorption of water in a microporous hydrogen-bonded organic framework
journal, January 2019

  • Lee, Wang-Geun; Yoon, Tae-Ung; Bae, Youn-Sang
  • RSC Advances, Vol. 9, Issue 63
  • DOI: 10.1039/c9ra08184d

Isotope harvesting at FRIB: additional opportunities for scientific discovery
journal, August 2019

  • Abel, E. Paige; Avilov, Mikael; Ayres, Virginia
  • Journal of Physics G: Nuclear and Particle Physics, Vol. 46, Issue 10
  • DOI: 10.1088/1361-6471/ab26cc

Chiral Isocamphoric Acid: Founding a Large Family of Homochiral Porous Materials
journal, May 2018

  • Zhao, Xiang; Nguyen, Edward T.; Hong, Anh N.
  • Angewandte Chemie, Vol. 130, Issue 24
  • DOI: 10.1002/ange.201802911

Xenon Recovery by DD3R Zeolite Membranes: Application in Anaesthetics
journal, September 2019


Employing an Unsaturated Th 4+ Site in a Porous Thorium-Organic Framework for Kr/Xe Uptake and Separation
journal, April 2018

  • Wang, Yanlong; Liu, Wei; Bai, Zhuanling
  • Angewandte Chemie International Edition, Vol. 57, Issue 20
  • DOI: 10.1002/anie.201802173

Liquid phase blending of metal-organic frameworks.
text, January 2018

  • Longley, Louis; Collins, Sean; Zhou, Chao
  • Apollo - University of Cambridge Repository
  • DOI: 10.17863/cam.27441

A Cooperative Pillar-Template Strategy as a Generalized Synthetic Method for Flexible Homochiral Porous Frameworks
journal, March 2018


An Americium‐Containing Metal–Organic Framework: A Platform for Studying Transplutonium Elements
journal, November 2019

  • Ridenour, J. August; Surbella, Robert G.; Gelis, Artem V.
  • Angewandte Chemie International Edition, Vol. 58, Issue 46
  • DOI: 10.1002/anie.201909988

Computer-aided discovery of a metal-organic framework with superior oxygen uptake.
text, January 2018

  • Moghadam, Peyman Z.; Islamoglu, Timur; Goswami, Subhadip
  • Apollo - University of Cambridge Repository
  • DOI: 10.17863/cam.30869

Isotope Harvesting at FRIB: Additional opportunities for scientific discovery
text, January 2018


Ab Initio Evaluation of Henry Coefficients Using Importance Sampling
journal, October 2018

  • Vandenbrande, Steven; Waroquier, Michel; Van Speybroeck, Veronique
  • Journal of Chemical Theory and Computation, Vol. 14, Issue 12
  • DOI: 10.1021/acs.jctc.8b00892

Automated Multiscale Approach To Predict Self-Diffusion from a Potential Energy Field
journal, February 2019

  • Mace, Amber; Barthel, Senja; Smit, Berend
  • Journal of Chemical Theory and Computation, Vol. 15, Issue 4
  • DOI: 10.1021/acs.jctc.8b01255

Capture of organic iodides from nuclear waste by metal-organic framework-based molecular traps
journal, September 2017


Computer-aided discovery of a metal–organic framework with superior oxygen uptake
journal, April 2018