First-principles study on lithium borohydride<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:mi mathvariant="normal">Li</mml:mi><mml:mi mathvariant="normal">B</mml:mi><mml:msub><mml:mi mathvariant="normal">H</mml:mi><mml:mn>4</mml:mn></mml:msub></mml:mrow></mml:math>

Miwa, Kenji; Ohba, Nobuko; Towata, Shin‐ichi; Nakamori, Yoshiteru; Orimo, Shin Ichi

doi:10.1103/physrevb.69.245120

Cited by 280 publications

(171 citation statements)

References 33 publications

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“…[3][4][5][6][7][8][9][10][11][12][13][14][15][16][17][18][19] Typically, in these studies some flavor of density functional theory (DFT) 20-22 is used to calculate properties of the bulk solid or of the surface of the solid material. A wide range of DFT methodologies and implementations are currently in regular use for these predictive studies, with little attention being paid to any strengths or weaknesses of particular methods.…”

Section: Introductionmentioning

confidence: 99%

The Crystal Structure and Surface Energy of NaAlH₄: A Comparison of DFT Methodologies

Frankcombe

Løvvik

2005

J. Phys. Chem. B

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This paper presents a comparison of the bulk structure, cleavage energies, and local densities of states of solid NaAlH 4 calculated using several different density functional theory methodologies. Good agreement is obtained for the bulk crystal structure. Larger differences become apparent for the calculated surface energies and local densities of states. The (001) NaAlH 4 surface is clearly identified as the most stable surface, followed by the (112) and (101) surfaces, with the (100) surface being the least stable. We present an analysis of the local density of states of atoms in the exposed NaAlH 4 surface.

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Section: Introductionmentioning

confidence: 99%

The Crystal Structure and Surface Energy of NaAlH₄: A Comparison of DFT Methodologies

Frankcombe

Løvvik

2005

J. Phys. Chem. B

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“…First principle methods were used to calculate the ''cohesion'' energy of LiBH 4 at 0 K. Miwa et al [23] calculated the heat of formation to be equal to D f H (0 K)¼ 194 kJ mol 1 and, when zero-point energies were included, it was given as D f H (0 K)¼ 160 kJ mol 1 . Nakamori et al [33] studied theoretically the stabi-lity of metal-borohydrides and found a correlation between the heat of formation and the Pauling electronegativity of the cation.…”

Section: Standard Enthalpy Of Formationmentioning

confidence: 99%

“…In the present work, thermodynamic properties for LiBH 4 have been collected from the literature considering also ab-initio calculations, widely applied in recent years in order to estimate structural and thermodynamic properties [23][24][25][26][27][28]. Literature data, together with calorimetric measurements of molar heat capacity C p,m of LiBH 4 reported recently by present authors [19], Table 1 Literature thermodynamic studies performed on the LiBH4 compound, altogether with experimental methods, temperature range, conditions of measurements and sample purity.…”

Section: Introductionmentioning

confidence: 99%

A thermodynamic assessment of LiBH4

Kharbachi

Pinatel

Nuta

et al. 2012

Calphad

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a b s t r a c t Thermodynamic data of the LiBH 4 compound are reviewed and critically assessed. On the basis of literature data of heat capacity, heat of formation, temperature and enthalpy of phase transitions, a CALPHAD optimized Gibbs energy function is derived for the condensed phases i.e. orthorhombic and hexagonal solid phases and the liquid phase. Considering hydrogen as an ideal gas phase, the thermodynamics of decomposition reactions of LiBH 4 is calculated, showing good agreement with existing experimental data.

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“…Among borohydrides, alkali borohydrides such as LiBH 4 and NaBH 4 are well known and their properties have been investigated moderately. 1,2,3,4,5,6,7 Since these compounds are thermodynamically too stable and desorb hydrogen only at elevated temperatures, it is required to decrease their hydrogen desorption temperatures for practical applications. For LiBH 4 , the reduction of the enthalpy change for the hydrogen desorption reaction has been attained by mixing with additives, 8,9,10 whose desorption temperatures are lower than that of pure LiBH 4 by a few hundreds kelvins.…”

Section: Introductionmentioning

confidence: 99%

First-principles study on thermodynamical stability of metal borohydrides: Aluminum borohydride Al(BH4)3

Miwa¹,

Ohba²,

Towata³

et al. 2007

Journal of Alloys and Compounds

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The thermodynamical stability of Al(BH4)3 has been investigated using first-principles calculations based on density functional theory. The heats of formation are obtained to be −132 and −131 kJ/mol without the zero-point energy corrections for α-and β-Al(BH4)3, respectively, which are made up of discrete molecular Al(BH4)3 units. It is predicted correctly that the α phase is more stable than the β phase. The energy difference between the solid phases and the isolated molecule is only about 10 kJ/mol. An analysis of the electronic structure also suggests the weak interaction between Al(BH4)3 molecules in the solid phases. It is confirmed that Al(BH4)3 obeys the linear relationship between the heat of formation and the Pauling electronegativity of the cation, which has been proposed in our previous study [Nakamori et al., Phys. Rev. B 74, 045126 (2006)].

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First-principles study on lithium borohydrideLiBH4

Cited by 280 publications

References 33 publications

The Crystal Structure and Surface Energy of NaAlH₄: A Comparison of DFT Methodologies

The Crystal Structure and Surface Energy of NaAlH₄: A Comparison of DFT Methodologies

A thermodynamic assessment of LiBH4

First-principles study on thermodynamical stability of metal borohydrides: Aluminum borohydride Al(BH4)3

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First-principles study on lithium borohydrideLiBH4

Cited by 280 publications

References 33 publications

The Crystal Structure and Surface Energy of NaAlH4: A Comparison of DFT Methodologies

The Crystal Structure and Surface Energy of NaAlH4: A Comparison of DFT Methodologies

A thermodynamic assessment of LiBH4

First-principles study on thermodynamical stability of metal borohydrides: Aluminum borohydride Al(BH4)3

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Product

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The Crystal Structure and Surface Energy of NaAlH₄: A Comparison of DFT Methodologies

The Crystal Structure and Surface Energy of NaAlH₄: A Comparison of DFT Methodologies