Morphology-Dependent Stability of Complex Metal Hydrides and Their Intermediates Using First-Principles Calculations

Kang, ShinYoung; Heo, Tae Wook; Allendorf, Mark D.; Wood, Brandon C.

doi:10.1002/cphc.201801132

Title: Morphology-Dependent Stability of Complex Metal Hydrides and Their Intermediates Using First-Principles Calculations

Abstract

Complex light metal hydrides are promising candidates for efficient, compact solid-state hydrogen storage. (De)hydrogenation of these materials often proceeds via multiple reaction intermediates, the energetics of which determine reversibility and kinetics. At the solid-state reaction front, molecular-level chemistry eventually drives the formation of bulk product phases. Therefore, a better understanding of realistic (de)hydrogenation behavior requires considering possible reaction products along all stages of morphological evolution, from molecular to bulk crystalline. Here, we use first-principles calculations to explore the interplay between intermediate morphology and reaction pathways. Employing representative complex metal hydride systems, we investigate the relative energetics of three distinct morphological stages that can be expressed by intermediates during solid-state reactions: i) dispersed molecules; ii) clustered molecular chains; and iii) condensed-phase crystals. Our results verify that the effective reaction energy landscape strongly depends on the morphological features and associated chemical environment, offering a possible explanation for observed discrepancies between X-ray diffraction and nuclear magnetic resonance measurements. Our theoretical understanding also provides physical and chemical insight into phase nucleation kinetics upon (de)hydrogenation of complex metal hydrides.

Authors:

^[1];

^[2];

^[1]

Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Sandia National Lab. (SNL-CA), Livermore, CA (United States)

Publication Date:: Mon Mar 18 00:00:00 EDT 2019

Research Org.:: Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States); Sandia National Lab. (SNL-CA), Livermore, CA (United States)

Sponsoring Org.:: USDOE Office of Energy Efficiency and Renewable Energy (EERE), Sustainable Transportation Office. Hydrogen Fuel Cell Technologies Office

OSTI Identifier:: 1543076

Alternate Identifier(s):: OSTI ID: 1502451; OSTI ID: 1503912

Report Number(s):: LLNL-JRNL-763501; SAND-2018-13649J
Journal ID: ISSN 1439-4235; 953193

Grant/Contract Number:: AC52-07NA27344; AC04-94AL85000

Resource Type:: Accepted Manuscript

Journal Name:: ChemPhysChem

Additional Journal Information:: Journal Volume: 20; Journal Issue: 10; Journal ID: ISSN 1439-4235

Publisher:: ChemPubSoc Europe

Country of Publication:: United States

Language:: English

Subject:: 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; 36 MATERIALS SCIENCE; 08 HYDROGEN; Complex metal hydrides; computational chemistry; hydrogen storage; metastability; solid-state reactions

Citation Formats


                    Kang, ShinYoung, Heo, Tae Wook, Allendorf, Mark D., and Wood, Brandon C. Morphology-Dependent Stability of Complex Metal Hydrides and Their Intermediates Using First-Principles Calculations.  United States: N. p., 2019. 
Web.  doi:10.1002/cphc.201801132.

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                    Kang, ShinYoung, Heo, Tae Wook, Allendorf, Mark D., & Wood, Brandon C. Morphology-Dependent Stability of Complex Metal Hydrides and Their Intermediates Using First-Principles Calculations.  United States.  https://doi.org/10.1002/cphc.201801132

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                    Kang, ShinYoung, Heo, Tae Wook, Allendorf, Mark D., and Wood, Brandon C. Mon .  
"Morphology-Dependent Stability of Complex Metal Hydrides and Their Intermediates Using First-Principles Calculations".  United States.  https://doi.org/10.1002/cphc.201801132.  https://www.osti.gov/servlets/purl/1543076.

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@article{osti_1543076,

  title        = {Morphology-Dependent Stability of Complex Metal Hydrides and Their Intermediates Using First-Principles Calculations},

  author       = {Kang, ShinYoung and Heo, Tae Wook and Allendorf, Mark D. and Wood, Brandon C.},

  abstractNote = {Complex light metal hydrides are promising candidates for efficient, compact solid-state hydrogen storage. (De)hydrogenation of these materials often proceeds via multiple reaction intermediates, the energetics of which determine reversibility and kinetics. At the solid-state reaction front, molecular-level chemistry eventually drives the formation of bulk product phases. Therefore, a better understanding of realistic (de)hydrogenation behavior requires considering possible reaction products along all stages of morphological evolution, from molecular to bulk crystalline. Here, we use first-principles calculations to explore the interplay between intermediate morphology and reaction pathways. Employing representative complex metal hydride systems, we investigate the relative energetics of three distinct morphological stages that can be expressed by intermediates during solid-state reactions: i) dispersed molecules; ii) clustered molecular chains; and iii) condensed-phase crystals. Our results verify that the effective reaction energy landscape strongly depends on the morphological features and associated chemical environment, offering a possible explanation for observed discrepancies between X-ray diffraction and nuclear magnetic resonance measurements. Our theoretical understanding also provides physical and chemical insight into phase nucleation kinetics upon (de)hydrogenation of complex metal hydrides.},

  doi          = {10.1002/cphc.201801132},

  journal      = {ChemPhysChem},

  number       = 10,

  volume       = 20,

  place        = {United States},

  year         = {Mon Mar 18 00:00:00 EDT 2019},

  month        = {Mon Mar 18 00:00:00 EDT 2019}

}

Copy to clipboard

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Title: Morphology-Dependent Stability of Complex Metal Hydrides and Their Intermediates Using First-Principles Calculations

Abstract

Citation Formats

Complex Hydrides for Hydrogen Storage journal, October 2007

Crystal structure and thermodynamic stability of the lithium alanates LiAlH 4 and Li 3 AlH 6 journal, April 2004

Crystal structure of Ca ( Al H 4 ) 2 predicted from density-functional band-structure calculations journal, April 2005

Theoretical modeling of hydrogen storage materials: Prediction of structure, chemical bond character, and high-pressure behavior journal, December 2005

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A hybrid computational–experimental approach for automated crystal structure solution journal, November 2012

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Interaction of hydrogen with metal nitrides and imides journal, November 2002

Reversible dehydrogenation of magnesium borohydride to magnesium triborane in the solid state under moderate conditions journal, January 2011

Selective Reversible Hydrogenation of Mg(B 3 H 8 ) 2 /MgH 2 to Mg(BH 4 ) 2 : Pathway to Reversible Borane-Based Hydrogen Storage? journal, March 2015

Solvent-free synthesis and stability of MgB 12 H 12 journal, January 2014

Lewis Base Complexes of Magnesium Borohydride: Enhanced Kinetics and Product Selectivity upon Hydrogen Release journal, December 2017

Dehydriding and rehydriding processes of well-crystallized Mg(BH4)2 accompanying with formation of intermediate compounds journal, April 2008

NMR Confirmation for Formation of [B 12 H 12 ] 2- Complexes during Hydrogen Desorption from Metal Borohydrides journal, March 2008

First-Principles Characterization of Amorphous Phases of MB 12 H 12 , M = Mg, Ca journal, August 2010

Decomposition reactions for Na Al H 4 , Na 3 Al H 6 , and NaH: First-principles study journal, January 2005

Density functional study of electronic structure, elastic and optical properties of MNH 2 (M=Li, Na, K, Rb) journal, May 2014

Recent progress in magnesium borohydride Mg(BH4)2: Fundamentals and applications for energy storage journal, August 2016

Theoretical description of alkali metal closo -boranes – towards the crystal structure of MgB 12 H 12 journal, January 2018

Reversibility and Improved Hydrogen Release of Magnesium Borohydride journal, February 2010

Hydrogen cycling in γ-Mg(BH 4 ) 2 with cobalt-based additives journal, January 2015

Thermodynamic modelling of Mg(BH4)2 journal, October 2015

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

Generalized Gradient Approximation Made Simple journal, October 1996

Projector augmented-wave method journal, December 1994

Complex Hydrides for Hydrogen Storage journal, December 2007

Theoretical Modeling of Hydrogen Storage Materials: Prediction of Structure, Chemical Bond Character, and High-Pressure Behavior journal, February 2006

Electronic structure of AlFeN films exhibiting crystallographic orientation change from c- to a-axis with Fe concentrations and annealing effect journal, February 2020

Complex Hydrides for Hydrogen Storage
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Crystal structure and thermodynamic stability of the lithium alanates ${LiAlH}_{4}$ and ${Li}_{3} {AlH}_{6}$
journal, April 2004

Crystal structure of $Ca {(Al H_{4})}_{2}$ predicted from density-functional band-structure calculations
journal, April 2005

Theoretical modeling of hydrogen storage materials: Prediction of structure, chemical bond character, and high-pressure behavior
journal, December 2005

Prototype electrostatic ground state approach to predicting crystal structures of ionic compounds: Application to hydrogen storage materials
journal, March 2008

Structural stability and decomposition of Mg(BH ₄ ) ₂ isomorphs—an ab initio free energy study
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A hybrid computational–experimental approach for automated crystal structure solution
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Theoretical Prediction of Metastable Intermediates in the Decomposition of Mg(BH ₄ ) ₂
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Interaction of hydrogen with metal nitrides and imides
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Reversible dehydrogenation of magnesium borohydride to magnesium triborane in the solid state under moderate conditions
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journal, March 2015

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

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journal, December 1994

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Electronic structure of AlFeN films exhibiting crystallographic orientation change from c- to a-axis with Fe concentrations and annealing effect
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