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Title: Fivefold increase of hydrogen uptake in MOF74 through linker decorations

Abstract

Not provided.

Authors:
; ; ; ;
Publication Date:
Research Org.:
Univ. of Texas at Dallas, Richardson, TX (United States)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
1535775
DOE Contract Number:  
FG02-08ER46491
Resource Type:
Journal Article
Journal Name:
Physical Review B
Additional Journal Information:
Journal Volume: 94; Journal Issue: 14; Journal ID: ISSN 2469-9950
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
Materials Science; Physics

Citation Formats

Arter, C. A., Zuluaga, S., Harrison, D., Welchman, E., and Thonhauser, T. Fivefold increase of hydrogen uptake in MOF74 through linker decorations. United States: N. p., 2016. Web. doi:10.1103/physrevb.94.144105.
Arter, C. A., Zuluaga, S., Harrison, D., Welchman, E., & Thonhauser, T. Fivefold increase of hydrogen uptake in MOF74 through linker decorations. United States. doi:10.1103/physrevb.94.144105.
Arter, C. A., Zuluaga, S., Harrison, D., Welchman, E., and Thonhauser, T. Sat . "Fivefold increase of hydrogen uptake in MOF74 through linker decorations". United States. doi:10.1103/physrevb.94.144105.
@article{osti_1535775,
title = {Fivefold increase of hydrogen uptake in MOF74 through linker decorations},
author = {Arter, C. A. and Zuluaga, S. and Harrison, D. and Welchman, E. and Thonhauser, T.},
abstractNote = {Not provided.},
doi = {10.1103/physrevb.94.144105},
journal = {Physical Review B},
issn = {2469-9950},
number = 14,
volume = 94,
place = {United States},
year = {2016},
month = {10}
}

Works referenced in this record:

Hydrogen storage in metal–organic frameworks
journal, January 2009

  • Murray, Leslie J.; Dincă, Mircea; Long, Jeffrey R.
  • Chemical Society Reviews, Vol. 38, Issue 5, p. 1294-1314
  • DOI: 10.1039/b802256a

Carbon dioxide capture-related gas adsorption and separation in metal-organic frameworks
journal, August 2011

  • Li, Jian-Rong; Ma, Yuguang; McCarthy, M. Colin
  • Coordination Chemistry Reviews, Vol. 255, Issue 15-16
  • DOI: 10.1016/j.ccr.2011.02.012

Molecular engineering for synthesizing novel structures of metal–organic frameworks with multifunctional properties
journal, December 2009


The current status of hydrogen storage in metal–organic frameworks
journal, January 2008

  • Zhao, Dan; Yuan, Daqiang; Zhou, Hong-Cai
  • Energy & Environmental Science, Vol. 1, Issue 2
  • DOI: 10.1039/b808322n

Hydrogen Storage in Microporous Metal-Organic Frameworks
journal, May 2003

  • Rosi, Nathaniel L.; Eckert, Juergen; Eddaoudi, Mohamed
  • Science, Vol. 300, Issue 5622, p. 1127-1129
  • DOI: 10.1126/science.1083440

Adsorption Sites and Binding Nature of CO 2 in Prototypical Metal−Organic Frameworks: A Combined Neutron Diffraction and First-Principles Study
journal, June 2010

  • Wu, Hui; Simmons, Jason M.; Srinivas, Gadipelli
  • The Journal of Physical Chemistry Letters, Vol. 1, Issue 13
  • DOI: 10.1021/jz100558r

Dramatic Tuning of Carbon Dioxide Uptake via Metal Substitution in a Coordination Polymer with Cylindrical Pores
journal, August 2008

  • Caskey, Stephen R.; Wong-Foy, Antek G.; Matzger, Adam J.
  • Journal of the American Chemical Society, Vol. 130, Issue 33, p. 10870-10871
  • DOI: 10.1021/ja8036096

Progress in adsorption-based CO 2 capture by metal–organic frameworks
journal, January 2012

  • Liu, Jian; Thallapally, Praveen K.; McGrail, B. Peter
  • Chem. Soc. Rev., Vol. 41, Issue 6
  • DOI: 10.1039/C1CS15221A

Metal–Organic Framework Materials as Chemical Sensors
journal, September 2011

  • Kreno, Lauren E.; Leong, Kirsty; Farha, Omar K.
  • Chemical Reviews, Vol. 112, Issue 2, p. 1105-1125
  • DOI: 10.1021/cr200324t

NMR study of small molecule adsorption in MOF-74-Mg
journal, April 2013

  • Lopez, M. G.; Canepa, Pieremanuele; Thonhauser, T.
  • The Journal of Chemical Physics, Vol. 138, Issue 15
  • DOI: 10.1063/1.4800952

Functional Mixed Metal-Organic Frameworks with Metalloligands
journal, September 2011

  • Das, Madhab C.; Xiang, Shengchang; Zhang, Zhangjing
  • Angewandte Chemie International Edition, Vol. 50, Issue 45
  • DOI: 10.1002/anie.201101534

Energetics of hydrogen storage in organolithium nanostructures
journal, February 2007


Computational studies of molecular hydrogen binding affinities: The role of dispersion forces, electrostatics, and orbital interactions
journal, January 2006

  • Lochan, Rohini C.; Head-Gordon, Martin
  • Physical Chemistry Chemical Physics, Vol. 8, Issue 12
  • DOI: 10.1039/b515409j

First-Principles Study of Hydrogen Storage on Li 12 C 60
journal, August 2006

  • Sun, Qiang; Jena, Puru; Wang, Qian
  • Journal of the American Chemical Society, Vol. 128, Issue 30
  • DOI: 10.1021/ja058330c

Why Alkali-Metal-Doped Carbon Nanotubes Possess High Hydrogen Uptake
journal, October 2001


Lithium-Doped Conjugated Microporous Polymers for Reversible Hydrogen Storage
journal, March 2010

  • Li, An; Lu, Rui-Feng; Wang, Yi
  • Angewandte Chemie International Edition, Vol. 49, Issue 19
  • DOI: 10.1002/anie.200906936

Li-decorated metal organic framework 5: A route to achieving a suitable hydrogen storage medium
journal, December 2007

  • Blomqvist, A.; Araujo, C. M.; Srepusharawoot, P.
  • Proceedings of the National Academy of Sciences, Vol. 104, Issue 51
  • DOI: 10.1073/pnas.0708603104

Hydrogen binding in alkali-decorated iso-reticular metal organic framework-16 based on Zn, Mg, and Ca
journal, January 2011

  • Srepusharawoot, P.; Blomqvist, A.; Araújo, C. Moysés
  • International Journal of Hydrogen Energy, Vol. 36, Issue 1
  • DOI: 10.1016/j.ijhydene.2010.10.035

Hydrogen adsorption of Li functionalized Covalent Organic Framework-366: An ab initio study
journal, November 2013

  • Srepusharawoot, Pornjuk; Swatsitang, Ekaphan; Amornkitbamrung, Vittaya
  • International Journal of Hydrogen Energy, Vol. 38, Issue 33
  • DOI: 10.1016/j.ijhydene.2013.08.102

Chemical Reduction of Metal−Organic Framework Materials as a Method to Enhance Gas Uptake and Binding
journal, August 2007

  • Mulfort, Karen L.; Hupp, Joseph T.
  • Journal of the American Chemical Society, Vol. 129, Issue 31, p. 9604-9605
  • DOI: 10.1021/ja0740364

Metal Insertion in a Microporous Metal−Organic Framework Lined with 2,2′-Bipyridine
journal, October 2010

  • Bloch, Eric D.; Britt, David; Lee, Chain
  • Journal of the American Chemical Society, Vol. 132, Issue 41, p. 14382-14384
  • DOI: 10.1021/ja106935d

Hydrogen Storage in Microporous Metal-Organic Frameworks with Exposed Metal Sites
journal, August 2008

  • Dincă, Mircea; Long, Jeffrey R.
  • Angewandte Chemie International Edition, Vol. 47, Issue 36, p. 6766-6779
  • DOI: 10.1002/anie.200801163

Post-Synthesis Alkoxide Formation Within Metal−Organic Framework Materials: A Strategy for Incorporating Highly Coordinatively Unsaturated Metal Ions
journal, March 2009

  • Mulfort, Karen L.; Farha, Omar K.; Stern, Charlotte L.
  • Journal of the American Chemical Society, Vol. 131, Issue 11, p. 3866-3868
  • DOI: 10.1021/ja809954r

Improving the Hydrogen-Adsorption Properties of a Hydroxy-Modified MIL-53(Al) Structural Analogue by Lithium Doping
journal, June 2009

  • Himsl, Dieter; Wallacher, Dirk; Hartmann, Martin
  • Angewandte Chemie International Edition, Vol. 48, Issue 25
  • DOI: 10.1002/anie.200806203

Tuning the Metal Binding Energy and Hydrogen Storage in Alkali Metal Decorated MOF-5 Through Boron Doping: A Theoretical Investigation
journal, August 2011

  • Srinivasu, K.; Ghosh, Swapan K.
  • The Journal of Physical Chemistry C, Vol. 115, Issue 34
  • DOI: 10.1021/jp2035218

Enhanced Hydrogen Uptake and the Electronic Structure of Lithium-Doped Metal−Organic Frameworks
journal, May 2008

  • Dalach, P.; Frost, H.; Snurr, R. Q.
  • The Journal of Physical Chemistry C, Vol. 112, Issue 25
  • DOI: 10.1021/jp801008d

Metal-Organic Frameworks with Incorporated Carbon Nanotubes: Improving Carbon Dioxide and Methane Storage Capacities by Lithium Doping
journal, December 2010

  • Xiang, Zhonghua; Hu, Zan; Cao, Dapeng
  • Angewandte Chemie International Edition, Vol. 50, Issue 2
  • DOI: 10.1002/anie.201004537

In situ Na·Cu3(BTC)2 and Li·Cu3(BTC)2 nanoporous MOFs synthesis for enhancing H2 storage at ambient temperature
journal, July 2015


Electronic Structure and Properties of Transition Metal−Benzene Complexes
journal, April 2001

  • Pandey, Ravindra; Rao, Bijan K.; Jena, Purusottam
  • Journal of the American Chemical Society, Vol. 123, Issue 16
  • DOI: 10.1021/ja0035452

Theoretical study of transition-metal ions bound to benzene
journal, April 1992

  • Bauschlicher, Charles W.; Partridge, Harry; Langhoff, Stephen R.
  • The Journal of Physical Chemistry, Vol. 96, Issue 8
  • DOI: 10.1021/j100187a018

The Nature of the Binding of Au, Ag, and Pd to Benzene, Coronene, and Graphene: From Benchmark CCSD(T) Calculations to Plane-Wave DFT Calculations
journal, October 2011

  • Granatier, Jaroslav; Lazar, Petr; Otyepka, Michal
  • Journal of Chemical Theory and Computation, Vol. 7, Issue 11
  • DOI: 10.1021/ct200625h

Spin-Crossing in an Organometallic Pt–Benzene Complex
journal, February 2013

  • Granatier, Jaroslav; Dubecký, Matúš; Lazar, Petr
  • Journal of Chemical Theory and Computation, Vol. 9, Issue 3
  • DOI: 10.1021/ct400016c

Intercalation of Transition Metals into Stacked Benzene Rings: A Model Study of the Intercalation of Transition Metals into Bilayered Graphene
journal, December 2011

  • Youn, Il Seung; Kim, Dong Young; Singh, N. Jiten
  • Journal of Chemical Theory and Computation, Vol. 8, Issue 1
  • DOI: 10.1021/ct200661p

Electronic Properties of Organometallic Metal−Benzene Complexes [M n (benzene) m (M = Sc−Cu)]
journal, April 1999

  • Kurikawa, Tsuyoshi; Takeda, Hiroaki; Hirano, Masaaki
  • Organometallics, Vol. 18, Issue 8
  • DOI: 10.1021/om9807349

Infrared spectra and structures of lithium-benzene and lithium-dibenzene complexes in solid argon
journal, June 1988

  • Manceron, Laurent.; Andrews, Lester.
  • Journal of the American Chemical Society, Vol. 110, Issue 12
  • DOI: 10.1021/ja00220a019

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
journal, September 2009

  • Giannozzi, Paolo; Baroni, Stefano; Bonini, Nicola
  • Journal of Physics: Condensed Matter, Vol. 21, Issue 39, Article No. 395502
  • DOI: 10.1088/0953-8984/21/39/395502

Small-Molecule Adsorption in Open-Site Metal–Organic Frameworks: A Systematic Density Functional Theory Study for Rational Design
journal, January 2015

  • Lee, Kyuho; Howe, Joshua D.; Lin, Li-Chiang
  • Chemistry of Materials, Vol. 27, Issue 3, p. 668-678
  • DOI: 10.1021/cm502760q

Diffusion of Small Molecules in Metal Organic Framework Materials
journal, January 2013


High-throughput screening of small-molecule adsorption in MOF
journal, January 2013

  • Canepa, Pieremanuele; Arter, Calvin A.; Conwill, Eliot M.
  • Journal of Materials Chemistry A, Vol. 1, Issue 43
  • DOI: 10.1039/c3ta12395b

Water Reaction Mechanism in Metal Organic Frameworks with Coordinatively Unsaturated Metal Ions: MOF-74
journal, November 2014

  • Tan, Kui; Zuluaga, Sebastian; Gong, Qihan
  • Chemistry of Materials, Vol. 26, Issue 23
  • DOI: 10.1021/cm5038183

Spin Signature of Nonlocal Correlation Binding in Metal-Organic Frameworks
journal, September 2015


van der Waals forces in density functional theory: a review of the vdW-DF method
journal, May 2015


Van der Waals density functional: Self-consistent potential and the nature of the van der Waals bond
journal, September 2007


A density functional for sparse matter
journal, January 2009

  • Langreth, D. C.; Lundqvist, B. I.; Chakarova-Käck, S. D.
  • Journal of Physics: Condensed Matter, Vol. 21, Issue 8
  • DOI: 10.1088/0953-8984/21/8/084203

Oxidation energies of transition metal oxides within the GGA + U framework
journal, May 2006


Understanding Trends in CO 2 Adsorption in Metal–Organic Frameworks with Open-Metal Sites
journal, February 2014

  • Poloni, Roberta; Lee, Kyuho; Berger, Robert F.
  • The Journal of Physical Chemistry Letters, Vol. 5, Issue 5
  • DOI: 10.1021/jz500202x

High-Capacity Methane Storage in Metal−Organic Frameworks M 2 (dhtp): The Important Role of Open Metal Sites
journal, April 2009

  • Wu, Hui; Zhou, Wei; Yildirim, Taner
  • Journal of the American Chemical Society, Vol. 131, Issue 13
  • DOI: 10.1021/ja900258t

Atomic Screening Constants from SCF Functions
journal, June 1963

  • Clementi, E.; Raimondi, D. L.
  • The Journal of Chemical Physics, Vol. 38, Issue 11
  • DOI: 10.1063/1.1733573

A fast and robust algorithm for Bader decomposition of charge density
journal, June 2006


Electronegativity values from thermochemical data
journal, June 1961


First-principles study of high-capacity hydrogen storage on graphene with Li atoms
journal, February 2012

  • Zhou, Weiwei; Zhou, Jingjing; Shen, Jingqin
  • Journal of Physics and Chemistry of Solids, Vol. 73, Issue 2
  • DOI: 10.1016/j.jpcs.2011.10.035

High-capacity hydrogen storage by metallized graphene
journal, July 2008

  • Ataca, C.; Aktürk, E.; Ciraci, S.
  • Applied Physics Letters, Vol. 93, Issue 4
  • DOI: 10.1063/1.2963976

The role of lithium in hydrogen storage in aromatic carbon materials
journal, November 2004


Modelling the interaction of molecular hydrogen with lithium-doped hydrogen storage materials
journal, December 2008