skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: The effect of co-adsorbed solvent molecules on H 2 binding to metal alkoxides

Abstract

Quantum mechanical calculations provide insights into interactions between solvent molecules and metal alkoxides and resulting hydrogen binding energies.

Authors:
ORCiD logo [1]; ORCiD logo [2]
  1. Department of Chemical and Biomolecular Engineering, University of Notre Dame, Notre Dame, USA
  2. Department of Chemical and Biological Engineering, Northwestern University, Evanston, USA
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1507448
Grant/Contract Number:  
FG02-08ER15967
Resource Type:
Journal Article: Publisher's Accepted Manuscript
Journal Name:
Physical Chemistry Chemical Physics. PCCP (Print)
Additional Journal Information:
Journal Name: Physical Chemistry Chemical Physics. PCCP (Print) Journal Volume: 21 Journal Issue: 18; Journal ID: ISSN 1463-9076
Publisher:
Royal Society of Chemistry (RSC)
Country of Publication:
United Kingdom
Language:
English

Citation Formats

Colón, Yamil J., and Snurr, Randall Q. The effect of co-adsorbed solvent molecules on H 2 binding to metal alkoxides. United Kingdom: N. p., 2019. Web. doi:10.1039/C9CP00754G.
Colón, Yamil J., & Snurr, Randall Q. The effect of co-adsorbed solvent molecules on H 2 binding to metal alkoxides. United Kingdom. doi:10.1039/C9CP00754G.
Colón, Yamil J., and Snurr, Randall Q. Wed . "The effect of co-adsorbed solvent molecules on H 2 binding to metal alkoxides". United Kingdom. doi:10.1039/C9CP00754G.
@article{osti_1507448,
title = {The effect of co-adsorbed solvent molecules on H 2 binding to metal alkoxides},
author = {Colón, Yamil J. and Snurr, Randall Q.},
abstractNote = {Quantum mechanical calculations provide insights into interactions between solvent molecules and metal alkoxides and resulting hydrogen binding energies.},
doi = {10.1039/C9CP00754G},
journal = {Physical Chemistry Chemical Physics. PCCP (Print)},
issn = {1463-9076},
number = 18,
volume = 21,
place = {United Kingdom},
year = {2019},
month = {5}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record at 10.1039/C9CP00754G

Save / Share:

Works referenced in this record:

Metal hydride materials for solid hydrogen storage: A review☆
journal, June 2007


Hydrogen Storage in Metal–Organic Frameworks
journal, September 2011

  • Suh, Myunghyun Paik; Park, Hye Jeong; Prasad, Thazhe Kootteri
  • Chemical Reviews, Vol. 112, Issue 2, p. 782-835
  • DOI: 10.1021/cr200274s

Hydrogen storage tanks for vehicles: Recent progress and current status
journal, April 2011


Effect of Spin State on the Dihydrogen Binding Strength to Transition Metal Centers in Metal-Organic Frameworks
journal, October 2007

  • Sun, Y. Y.; Kim, Yong-Hyun; Zhang, S. B.
  • Journal of the American Chemical Society, Vol. 129, Issue 42
  • DOI: 10.1021/ja0740061

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

Interaction of Molecular Hydrogen with Open Transition Metal Centers for Enhanced Binding in Metal-Organic Frameworks: A Computational Study
journal, May 2008

  • Lochan, Rohini C.; Khaliullin, Rustam Z.; Head-Gordon, Martin
  • Inorganic Chemistry, Vol. 47, Issue 10
  • DOI: 10.1021/ic701625g

Framework Reduction and Alkali-Metal Doping of a Triply Catenating Metal−Organic Framework Enhances and Then Diminishes H 2 Uptake
journal, January 2009

  • Mulfort, Karen L.; Wilson, Thea M.; Wasielewski, Michael R.
  • Langmuir, Vol. 25, Issue 1
  • DOI: 10.1021/la803014k

Impact of metal-alkoxide functionalized linkers on H2 binding: A density functional study
journal, August 2016


M2(m-dobdc) (M = Mg, Mn, Fe, Co, Ni) Metal–Organic Frameworks Exhibiting Increased Charge Density and Enhanced H2 Binding at the Open Metal Sites
journal, August 2014

  • Kapelewski, Matthew T.; Geier, Stephen J.; Hudson, Matthew R.
  • Journal of the American Chemical Society, Vol. 136, Issue 34, p. 12119-12129
  • DOI: 10.1021/ja506230r

Theoretical Limits of Hydrogen Storage in Metal–Organic Frameworks: Opportunities and Trade-Offs
journal, August 2013

  • Goldsmith, Jacob; Wong-Foy, Antek G.; Cafarella, Michael J.
  • Chemistry of Materials, Vol. 25, Issue 16
  • DOI: 10.1021/cm401978e

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

Understanding Volumetric and Gravimetric Hydrogen Adsorption Trade-off in Metal–Organic Frameworks
journal, April 2017

  • Gómez-Gualdrón, Diego A.; Wang, Timothy C.; García-Holley, Paula
  • ACS Applied Materials & Interfaces, Vol. 9, Issue 39
  • DOI: 10.1021/acsami.7b01190

De novo synthesis of a metal–organic framework material featuring ultrahigh surface area and gas storage capacities
journal, September 2010

  • Farha, Omar K.; Özgür Yazaydın, A.; Eryazici, Ibrahim
  • Nature Chemistry, Vol. 2, Issue 11, p. 944-948
  • DOI: 10.1038/nchem.834

Effect of metal alkoxide functionalization on hydrogen mobility in metal–organic frameworks
journal, July 2013


High-Temperature Hydrogen Storage of Multiple Molecules: Theoretical Insights from Metalated Catechols
journal, December 2016

  • Tsivion, Ehud; Veccham, Srimukh Prasad; Head-Gordon, Martin
  • ChemPhysChem, Vol. 18, Issue 2
  • DOI: 10.1002/cphc.201601215

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

Strong influence of the H2 binding energy on the Maxwell–Stefan diffusivity in NU-100, UiO-68, and IRMOF-16
journal, February 2014


A New Zirconium Inorganic Building Brick Forming Metal Organic Frameworks with Exceptional Stability
journal, October 2008

  • Cavka, Jasmina Hafizovic; Jakobsen, Søren; Olsbye, Unni
  • Journal of the American Chemical Society, Vol. 130, Issue 42, p. 13850-13851
  • DOI: 10.1021/ja8057953

Materials for Hydrogen Storage: Past, Present, and Future
journal, January 2011

  • Jena, Puru
  • The Journal of Physical Chemistry Letters, Vol. 2, Issue 3
  • DOI: 10.1021/jz1015372

Improving Hydrogen Storage Capacity of MOF by Functionalization of the Organic Linker with Lithium Atoms
journal, June 2008

  • Klontzas, Emmanouel; Mavrandonakis, Andreas; Tylianakis, Emmanuel
  • Nano Letters, Vol. 8, Issue 6
  • DOI: 10.1021/nl072941g

Hydrogen-storage materials for mobile applications
journal, November 2001

  • Schlapbach, Louis; Züttel, Andreas
  • Nature, Vol. 414, Issue 6861
  • DOI: 10.1038/35104634

Understanding excess uptake maxima for hydrogen adsorption isotherms in frameworks with rht topology
journal, January 2012

  • Fairen-Jimenez, David; Colón, Yamil J.; Farha, Omar K.
  • Chemical Communications, Vol. 48, Issue 85
  • DOI: 10.1039/c2cc35711a

The effect of structural and energetic parameters of MOFs and COFs towards the improvement of their hydrogen storage properties
journal, April 2009


Metal–Organic Framework Materials with Ultrahigh Surface Areas: Is the Sky the Limit?
journal, August 2012

  • Farha, Omar K.; Eryazici, Ibrahim; Jeong, Nak Cheon
  • Journal of the American Chemical Society, Vol. 134, Issue 36, p. 15016-15021
  • DOI: 10.1021/ja3055639

Understanding Hydrogen Adsorption in Metal−Organic Frameworks with Open Metal Sites:  A Computational Study
journal, January 2006

  • Yang, Qingyuan; Zhong, Chongli
  • The Journal of Physical Chemistry B, Vol. 110, Issue 2
  • DOI: 10.1021/jp055908w

Design strategies for metal alkoxide functionalized metal–organic frameworks for ambient temperature hydrogen storage
journal, May 2013


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

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

Metal Alkoxide Functionalization in Metal−Organic Frameworks for Enhanced Ambient-Temperature Hydrogen Storage
journal, December 2010

  • Getman, Rachel B.; Miller, Jacob H.; Wang, Kenneth
  • The Journal of Physical Chemistry C, Vol. 115, Issue 5
  • DOI: 10.1021/jp1094068

Strategies for Hydrogen Storage in Metal-Organic Frameworks
journal, July 2005

  • Rowsell, Jesse L. C.; Yaghi, Omar M.
  • Angewandte Chemie International Edition, Vol. 44, Issue 30, p. 4670-4679
  • DOI: 10.1002/anie.200462786

Effective hydrogen storage: a strategic chemistry challenge
journal, January 2011


Impact of Metal and Anion Substitutions on the Hydrogen Storage Properties of M-BTT Metal–Organic Frameworks
journal, January 2013

  • Sumida, Kenji; Stück, David; Mino, Lorenzo
  • Journal of the American Chemical Society, Vol. 135, Issue 3, p. 1083-1091
  • DOI: 10.1021/ja310173e

Hydrogen Physisorption on Metal–Organic Framework Linkers and Metalated Linkers: A Computational Study of the Factors That Control Binding Strength
journal, December 2014

  • Tsivion, Ehud; Long, Jeffrey R.; Head-Gordon, Martin
  • Journal of the American Chemical Society, Vol. 136, Issue 51
  • DOI: 10.1021/ja5101323

Hierarchically Controlled Inside-Out Doping of Mg Nanocomposites for Moderate Temperature Hydrogen Storage
journal, October 2017

  • Cho, Eun Seon; Ruminski, Anne M.; Liu, Yi-Sheng
  • Advanced Functional Materials, Vol. 27, Issue 47
  • DOI: 10.1002/adfm.201704316