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Validation of the reaction thermodynamics associated with NaSc(BH4)4 from first-principles calculations: Detecting metastable paths and identifying the minimum free energy path
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10.1063/1.4748262
/content/aip/journal/jcp/137/8/10.1063/1.4748262
http://aip.metastore.ingenta.com/content/aip/journal/jcp/137/8/10.1063/1.4748262

Figures

Image of FIG. 1.
FIG. 1.

The optimized structure of NaSc(BH4)4.

Image of FIG. 2.
FIG. 2.

(a) The van't Hoff plots of all possible reaction paths for the reactant NaSc(BH4)4 in Table III. (b) The deviation of the reaction free energy changes of the metastable path from the original reaction at the same temperature.

Image of FIG. 3.
FIG. 3.

(a) The van't Hoff plots of all possible reaction paths for the reactant mixture of LiSc(BH4)4/NaSc(BH4)4 in Table II. (b) The deviations of the reaction free energy changes of the metastable paths from the original reaction at the same temperature.

Image of FIG. 4.
FIG. 4.

(a) The van't Hoff plots of all possible reaction paths for the reactant mixture of Mg(BH4)2/NaSc(BH4)4 in Table IV. (b) The deviations of the reaction free energy changes of the metastable paths from the original reaction at the same temperature.

Image of FIG. 5.
FIG. 5.

(a) The van't Hoff plots of all possible reaction paths for the reactant mixture of BN/NaSc(BH4)4 in Table V. (b) The deviations of the reaction free energy changes of the metastable paths from the original reaction at the same temperature.

Tables

Generic image for table
Table I.

Original reaction thermodynamics associated with NaSc(BH4)4 predicted from the DFT based thermodynamic calculations in the previous study.16 ΔU 0 is the reaction enthalpy at 0 K. ΔS conf is the change of the configurational entropy for a reaction. T of TΔS conf is the reaction temperature corresponding to the change of the equilibrium state composition of compounds at the linear programming based thermodynamic calculations.

Generic image for table
Table II.

Metastable paths for the reactant NaSc(BH4)4. ΔU 0 is the reaction enthalpy at 0 K. ΔS conf is the change of the configurational entropy for a reaction. T of TΔS conf is the reaction temperature corresponding to the change of the equilibrium state composition of compounds at the linear programming based thermodynamic calculations.

Generic image for table
Table III.

Metastable paths for the reactant mixture of LiSc(BH4)4/NaSc(BH4)4. ΔU 0 is the reaction enthalpy at 0 K. ΔS conf is the change of the configurational entropy for a reaction. T of TΔS conf is the reaction temperature corresponding to the change of the equilibrium state composition of compounds at the linear programming based thermodynamic calculations.

Generic image for table
Table IV.

Metastable paths for the reactant mixture of Mg(BH4)2/NaSc(BH4)4. ΔU 0 is the reaction enthalpy at 0 K. ΔS conf is the change of the configurational entropy for a reaction. T of TΔS conf is the reaction temperature corresponding to the change of the equilibrium state composition of compounds at the linear programming based thermodynamic calculations.

Generic image for table
Table V.

Metastable paths for the reactant mixture of BN/NaSc(BH4)4. ΔU 0 is the reaction enthalpy at 0 K. ΔS conf is the change of the configurational entropy for a reaction. T of TΔS conf is the reaction temperature corresponding to the change of the equilibrium state composition of compounds at the linear programming based thermodynamic calculations.

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/content/aip/journal/jcp/137/8/10.1063/1.4748262
2012-08-29
2014-04-19
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Validation of the reaction thermodynamics associated with NaSc(BH4)4 from first-principles calculations: Detecting metastable paths and identifying the minimum free energy path
http://aip.metastore.ingenta.com/content/aip/journal/jcp/137/8/10.1063/1.4748262
10.1063/1.4748262
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