A DFT study on the hydrogen desorption from the lithium borohydride and aluminohydride upon the addition of nanostructured carbon catalyzing agent

Paduani, C.; Rappe, Andrew M.

doi:10.1016/j.ijhydene.2016.09.124

Title: A DFT study on the hydrogen desorption from the lithium borohydride and aluminohydride upon the addition of nanostructured carbon catalyzing agent

Abstract

In this paper we study in van der Waals-corrected DFT calculations the dehydrogenation mechanism of the light metal hydrides LiBH₄ and LiAlH₄ by focusing on the effect of the addition of the carbon fullerene C₆₀ as catalyzing agent. The results show a rather significant gain in the energy cost for H desorption in the presence of the catalyst, which is substantially even more pronounced when considering boron-doping the fullerene. In the source of this effect is the disturb introduced in the distribution of bonding charge upon the hybridization of states in the interplay cluster-fullerene with a consequent weakening of the hydrogen bonds, leading therein to an enhanced kinetics for the hydrogen release.

Authors:

Paduani, C. ^[1]; Rappe, Andrew M. ^[1]

University of Pennsylvania, Philadelphia, PA (United States)

Publication Date:: Sun Oct 16 00:00:00 EDT 2016

Research Org.:: Univ. of Pennsylvania, Philadelphia, PA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES); National Council for Scientific and Technological Development (CNPq); National Center for High Performance Processing at the Federal University of Ceará (CENAPAD-UFC); National Supercomputing Center of the Federal University of Rio Grande do Sul (CESUP)

OSTI Identifier:: 1533879

Alternate Identifier(s):: OSTI ID: 1414482

Grant/Contract Number:: FG02-07ER46431

Resource Type:: Accepted Manuscript

Journal Name:: International Journal of Hydrogen Energy

Additional Journal Information:: Journal Volume: 42; Journal Issue: 5; Journal ID: ISSN 0360-3199

Publisher:: Elsevier

Country of Publication:: United States

Language:: English

Subject:: 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; 32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATION; DFT; light metal hydrides; dehydrogenation; catalyst

Citation Formats


                    Paduani, C., and Rappe, Andrew M. A DFT study on the hydrogen desorption from the lithium borohydride and aluminohydride upon the addition of nanostructured carbon catalyzing agent.  United States: N. p., 2016. 
Web.  doi:10.1016/j.ijhydene.2016.09.124.

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                    Paduani, C., & Rappe, Andrew M. A DFT study on the hydrogen desorption from the lithium borohydride and aluminohydride upon the addition of nanostructured carbon catalyzing agent.  United States.  https://doi.org/10.1016/j.ijhydene.2016.09.124

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                    Paduani, C., and Rappe, Andrew M. Sun .  
"A DFT study on the hydrogen desorption from the lithium borohydride and aluminohydride upon the addition of nanostructured carbon catalyzing agent".  United States.  https://doi.org/10.1016/j.ijhydene.2016.09.124.  https://www.osti.gov/servlets/purl/1533879.

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@article{osti_1533879,

  title        = {A DFT study on the hydrogen desorption from the lithium borohydride and aluminohydride upon the addition of nanostructured carbon catalyzing agent},

  author       = {Paduani, C. and Rappe, Andrew M.},

  abstractNote = {In this paper we study in van der Waals-corrected DFT calculations the dehydrogenation mechanism of the light metal hydrides LiBH4 and LiAlH4 by focusing on the effect of the addition of the carbon fullerene C60 as catalyzing agent. The results show a rather significant gain in the energy cost for H desorption in the presence of the catalyst, which is substantially even more pronounced when considering boron-doping the fullerene. In the source of this effect is the disturb introduced in the distribution of bonding charge upon the hybridization of states in the interplay cluster-fullerene with a consequent weakening of the hydrogen bonds, leading therein to an enhanced kinetics for the hydrogen release.},

  doi          = {10.1016/j.ijhydene.2016.09.124},

  journal      = {International Journal of Hydrogen Energy},

  number       = 5,

  volume       = 42,

  place        = {United States},

  year         = {Sun Oct 16 00:00:00 EDT 2016},

  month        = {Sun Oct 16 00:00:00 EDT 2016}

}

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Title: A DFT study on the hydrogen desorption from the lithium borohydride and aluminohydride upon the addition of nanostructured carbon catalyzing agent

Abstract

Citation Formats

Thermal runaway as a new high-performance method of desorption of hydrogen from hydrides journal, September 2016

Modelling and proper evaluation of volumetric kinetics of hydrogen desorption by metal hydrides journal, August 2015

A review on the current progress of metal hydrides material for solid-state hydrogen storage applications journal, July 2016

A new method for the characterization of hydrides hydrogen tanks dedicated to automotive applications journal, July 2016

Improvement in hydrogen desorption performances of magnesium based metal hydride reactor by incorporating helical coil heat exchanger journal, September 2016

First principle study of hydrogen storage in doubly substituted Mg based hydrides journal, July 2015

Selective heating of Pd/AC catalyst in heterogeneous systems for the microwave-assisted continuous hydrogen evolution from organic hydrides: Temperature distribution in the fixed-bed reactor journal, July 2016

Considerations on the H2 desorption process for a combination reactor based on metal and complex hydrides journal, June 2015

Bounding material properties for automotive storage of hydrogen in metal hydrides for low-temperature fuel cells journal, September 2014

Advanced reactor concept for complex hydrides: Hydrogen desorption at fuel cell relevant boundary conditions journal, May 2014

Magnesium hydrides and their phase transitions journal, June 2016

Modeling and simulation of absorption–desorption cyclic processes for hydrogen storage-compression using metal hydrides journal, October 2011

Hydrogen-storage materials for mobile applications journal, November 2001

The Hydrogen Economy journal, December 2004

Thermal Decomposition of the Non-Interstitial Hydrides for the Storage and Production of Hydrogen journal, March 2004

Ti-doped alkali metal aluminium hydrides as potential novel reversible hydrogen storage materials journal, May 1997

Improved Hydrogen Storage Properties of Ti-Doped Sodium Alanate Using Titanium Nanoparticles as Doping Agents journal, June 2003

A kinetics model of hydrogen absorption and desorption in Ti-doped NaAlH4 journal, December 2004

Vacancy-mediated hydrogen desorption inNaAlH4 journal, October 2005

A study of the effect of the addition of nanostructured carbonaceous catalysts in the dehydrogenation mechanism of magnesium borohydride journal, January 2015

Novel catalytic effects of fullerene for LiBH4 hydrogen uptake and release journal, April 2009

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

Semiempirical GGA-type density functional constructed with a long-range dispersion correction journal, January 2006

Laser photodetachment of C60− and C70− ions cooled in a storage ring journal, February 1995

Thermal runaway as a new high-performance method of desorption of hydrogen from hydrides
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Modelling and proper evaluation of volumetric kinetics of hydrogen desorption by metal hydrides
journal, August 2015

A review on the current progress of metal hydrides material for solid-state hydrogen storage applications
journal, July 2016

A new method for the characterization of hydrides hydrogen tanks dedicated to automotive applications
journal, July 2016

Improvement in hydrogen desorption performances of magnesium based metal hydride reactor by incorporating helical coil heat exchanger
journal, September 2016

First principle study of hydrogen storage in doubly substituted Mg based hydrides
journal, July 2015

Selective heating of Pd/AC catalyst in heterogeneous systems for the microwave-assisted continuous hydrogen evolution from organic hydrides: Temperature distribution in the fixed-bed reactor
journal, July 2016

Considerations on the H2 desorption process for a combination reactor based on metal and complex hydrides
journal, June 2015

Bounding material properties for automotive storage of hydrogen in metal hydrides for low-temperature fuel cells
journal, September 2014

Advanced reactor concept for complex hydrides: Hydrogen desorption at fuel cell relevant boundary conditions
journal, May 2014

Magnesium hydrides and their phase transitions
journal, June 2016

Modeling and simulation of absorption–desorption cyclic processes for hydrogen storage-compression using metal hydrides
journal, October 2011

Hydrogen-storage materials for mobile applications
journal, November 2001

The Hydrogen Economy
journal, December 2004

Thermal Decomposition of the Non-Interstitial Hydrides for the Storage and Production of Hydrogen
journal, March 2004

Ti-doped alkali metal aluminium hydrides as potential novel reversible hydrogen storage materials
journal, May 1997

Improved Hydrogen Storage Properties of Ti-Doped Sodium Alanate Using Titanium Nanoparticles as Doping Agents
journal, June 2003

A kinetics model of hydrogen absorption and desorption in Ti-doped NaAlH4
journal, December 2004

Vacancy-mediated hydrogen desorption inNaAlH4
journal, October 2005

A study of the effect of the addition of nanostructured carbonaceous catalysts in the dehydrogenation mechanism of magnesium borohydride
journal, January 2015

Novel catalytic effects of fullerene for LiBH₄ hydrogen uptake and release
journal, April 2009

Doping bucky: formation and properties of boron-doped buckminsterfullerene
journal, June 1991

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

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journal, January 2006

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journal, February 1995