Prediction of a Ca(BH4)(NH2) quaternary hydrogen storage compound from first-principles calculations

Aidhy, Dilpuneet S.; Zhang, Yongsheng; Wolverton, C.

doi:10.1103/PhysRevB.84.134103

Title: Prediction of a Ca(BH₄)(NH₂) quaternary hydrogen storage compound from first-principles calculations

Authors:: Aidhy, Dilpuneet S.; Zhang, Yongsheng; Wolverton, C.

Publication Date:: Fri Oct 14 00:00:00 EDT 2011

Sponsoring Org.:: USDOE

OSTI Identifier:: 1100958

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: Physical Review. B, Condensed Matter and Materials Physics

Additional Journal Information:: Journal Name: Physical Review. B, Condensed Matter and Materials Physics Journal Volume: 84 Journal Issue: 13; Journal ID: ISSN 1098-0121

Publisher:: American Physical Society

Country of Publication:: United States

Language:: English

Citation Formats


                    Aidhy, Dilpuneet S., Zhang, Yongsheng, and Wolverton, C. Prediction of a Ca(BH4)(NH2) quaternary hydrogen storage compound from first-principles calculations.  United States: N. p., 2011. 
Web.  doi:10.1103/PhysRevB.84.134103.

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                    Aidhy, Dilpuneet S., Zhang, Yongsheng, & Wolverton, C. Prediction of a Ca(BH4)(NH2) quaternary hydrogen storage compound from first-principles calculations.  United States.  https://doi.org/10.1103/PhysRevB.84.134103

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                    Aidhy, Dilpuneet S., Zhang, Yongsheng, and Wolverton, C. Fri .  
"Prediction of a Ca(BH4)(NH2) quaternary hydrogen storage compound from first-principles calculations".  United States.  https://doi.org/10.1103/PhysRevB.84.134103.

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@article{osti_1100958,

  title        = {Prediction of a Ca(BH4)(NH2) quaternary hydrogen storage compound from first-principles calculations},

  author       = {Aidhy, Dilpuneet S. and Zhang, Yongsheng and Wolverton, C.},

  abstractNote = {},

  doi          = {10.1103/PhysRevB.84.134103},

  journal      = {Physical Review. B, Condensed Matter and Materials Physics},

  number       = 13,

  volume       = 84,

  place        = {United States},

  year         = {Fri Oct 14 00:00:00 EDT 2011},

  month        = {Fri Oct 14 00:00:00 EDT 2011}

}

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Title: Prediction of a Ca(BH4)(NH2) quaternary hydrogen storage compound from first-principles calculations

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Density functional theory for hydrogen storage materials: successes and opportunities journal, January 2008

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

Accurate and simple analytic representation of the electron-gas correlation energy journal, June 1992

Ab initio molecular dynamics study of the hydrogen diffusion in sodium and lithium hydrides journal, July 2009

Hydrogen-related defects and the role of metal additives in the kinetics of complex hydrides: A first-principles study journal, December 2009

Dehydriding reactions of mixed complex hydrides journal, April 2006

Structures and Crystal Chemistry of Li 2 BNH 6 and Li 4 BN 3 H 10 journal, February 2008

Molecular Dynamics Simulation of Liquid Sulfur Dioxide journal, May 2006

Thermodynamic guidelines for the prediction of hydrogen storage reactions and their application to destabilized hydride mixtures journal, October 2007

Density functional theory based screening of ternary alkali-transition metal borohydrides: A computational material design project journal, July 2009

Design and synthesis of an exceptionally stable and highly porous metal-organic framework journal, November 1999

Theoretical prediction of different decomposition paths for Ca ( BH 4 ) 2 and Mg ( BH 4 ) 2 journal, November 2010

Modeling alkali alanates for hydrogen storage by density-functional band-structure calculations journal, December 2005

Hydrogen in aluminum: First-principles calculations of structure and thermodynamics journal, April 2004

Hydrogen storage properties of LiBH4 journal, August 2003

Energetics of the Li amide/Li imide hydrogen storage reaction journal, September 2005

Density functional calculations of Ti-enhanced Na Al H 4 journal, February 2005

Title: Prediction of a Ca(BH₄)(NH₂) quaternary hydrogen storage compound from first-principles calculations

Hydrogen Release from Mixtures of Lithium Borohydride and Lithium Amide: A Phase Diagram Study
journal, March 2006

LiBH4 a new hydrogen storage material
journal, May 2003

First-principles study on lithium borohydride $Li B H_{4}$
journal, June 2004

Projector augmented-wave method
journal, December 1994

First-principles study on lithium amide for hydrogen storage
journal, May 2005

First-Principles Study of Experimental and Hypothetical Mg(BH ₄ ) ₂ Crystal Structures
journal, February 2008

Complex Rare-Earth Aluminum Hydrides: Mechanochemical Preparation, Crystal Structure and Potential for Hydrogen Storage
journal, November 2009

Atoms in Molecules
book, December 1990

First-Principles Determination of Multicomponent Hydride Phase Diagrams: Application to the Li-Mg-N-H System
journal, September 2007

From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999

Syntheses and Hydrogen Desorption Properties of Metal-Borohydrides M(BH<SUB>4</SUB>)<I><SUB>n</SUB></I> (M=Mg, Sc, Zr, Ti, and Zn; <I>n</I>=2–4) as Advanced Hydrogen Storage Materials
journal, January 2006

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

Crystal structures and phase transformations in Ca(BH4)2
journal, February 2009

Hydrogen Desorption Behavior of Nickel-Chloride-Catalyzed Stoichiometric Li ₄ BN ₃ H ₁₀
journal, May 2009

Density-functional band-structure calculations of magnesium alanate $Mg {(Al H_{4})}_{2}$
journal, August 2005

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

Electronic structure calculations for LaNi5 and LaNi5H7: energetics and elastic properties
journal, April 2003

Ca2[BN2]H: The First Nitridoborate Hydride— Synthesis, Crystal Structure, and Vibrational Spectra
journal, July 2004

Ab initiomolecular dynamics for liquid metals
journal, January 1993

Thermodynamical stability of calcium borohydride $Ca {(B H_{4})}_{2}$
journal, October 2006

On the Composition and Crystal Structure of the New Quaternary Hydride Phase Li ₄ BN ₃ H ₁₀
journal, February 2006

Lithium boro-hydride LiBH4
journal, November 2002

Determination of the Phase Behavior of (LiNH ₂ ) _c (LiBH ₄ ) _{1− c} Quaternary Hydrides through in Situ X-ray Diffraction
journal, September 2009

First-principles molecular dynamics study of the structure and dynamic behavior of liquid ${Li}_{4} {BN}_{3} H_{10}$
journal, December 2009

Large-Scale Screening of Metal Hydride Mixtures for High-Capacity Hydrogen Storage from First-Principles Calculations
journal, March 2008

Reaction energetics and crystal structure of ${Li}_{4} {BN}_{3} H_{10}$ from first principles
journal, January 2007

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

Ab Initio thermodynamic and elastic properties of alkaline-earth metals and their hydrides
journal, July 2007

Free-Energy Calculations in Materials Research
journal, August 2002

First-Principles Prediction of a Ground State Crystal Structure of Magnesium Borohydride
journal, March 2008

Hydrogen storage in calcium alanate: First-principles thermodynamics and crystal structures
journal, February 2007

A density functional theory study of Ti-doped NaAlH4 clusters
journal, July 2006

LiSc(BH ₄ ) ₄ as a Hydrogen Storage Material: Multinuclear High-Resolution Solid-State NMR and First-Principles Density Functional Theory Studies
journal, May 2009

Using first principles calculations to identify new destabilized metal hydride reactions for reversible hydrogen storage
journal, January 2007

Destabilization of LiBH4 by mixing with LiNH2
journal, January 2005

Special points for Brillouin-zone integrations
journal, June 1976

Calcium Amidotrihydroborate: A Hydrogen Storage Material
journal, December 2007

Alkali and Alkaline-Earth Metal Amidoboranes: Structure, Crystal Chemistry, and Hydrogen Storage Properties
journal, November 2008

Metastability and crystal structure of the bialkali complex metal borohydride NaK(BH4)2
journal, May 2009

Synthesis and crystal structure of Li4BH4(NH2)3
journal, January 2006

Role of charged defects and impurities in kinetics of hydrogen storage materials: A first-principles study
journal, December 2007

First-principles prediction of phase stability and crystal structures in Li-Zn and Na-Zn mixed-metal borohydrides
journal, April 2011

Structure of Ca(BD ₄ ) ₂ β-Phase from Combined Neutron and Synchrotron X-ray Powder Diffraction Data and Density Functional Calculations
journal, July 2008

Hydrogen Desorption Exceeding Ten Weight Percent from the New Quaternary Hydride Li ₃ BN ₂ H ₈
journal, January 2005

First principles investigations of complex hydrides AMH4 and A3MH6 (A=Li, Na, K, M=B, Al, Ga) as hydrogen storage systems
journal, February 2004

First-Principles Prediction of Thermodynamically Reversible Hydrogen Storage Reactions in the Li-Mg-Ca-B-H System
journal, January 2009

Discovery of novel hydrogen storage materials: an atomic scale computational approach
journal, January 2008

Density functional theory for hydrogen storage materials: successes and opportunities
journal, January 2008

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

Accurate and simple analytic representation of the electron-gas correlation energy
journal, June 1992

Ab initio molecular dynamics study of the hydrogen diffusion in sodium and lithium hydrides
journal, July 2009

Hydrogen-related defects and the role of metal additives in the kinetics of complex hydrides: A first-principles study
journal, December 2009

Dehydriding reactions of mixed complex hydrides
journal, April 2006

Structures and Crystal Chemistry of Li ₂ BNH ₆ and Li ₄ BN ₃ H ₁₀
journal, February 2008

Molecular Dynamics Simulation of Liquid Sulfur Dioxide
journal, May 2006

Thermodynamic guidelines for the prediction of hydrogen storage reactions and their application to destabilized hydride mixtures
journal, October 2007

Density functional theory based screening of ternary alkali-transition metal borohydrides: A computational material design project
journal, July 2009

Design and synthesis of an exceptionally stable and highly porous metal-organic framework
journal, November 1999

Theoretical prediction of different decomposition paths for $Ca {({BH}_{4})}_{2}$ and $Mg {({BH}_{4})}_{2}$
journal, November 2010

Modeling alkali alanates for hydrogen storage by density-functional band-structure calculations
journal, December 2005

Hydrogen in aluminum: First-principles calculations of structure and thermodynamics
journal, April 2004

Hydrogen storage properties of LiBH4
journal, August 2003

Energetics of the Li amide/Li imide hydrogen storage reaction
journal, September 2005

Density functional calculations of Ti-enhanced $Na Al H_{4}$
journal, February 2005