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• W2072959340 abstract "We use a combination of density functional theory (DFT) calculations and a Monte Carlo (MC)-based crystal structure prediction tool, the Prototype Electrostatic Ground State (PEGS) method, to search for new hydrogen storage compounds in the Ca-based mixed--amide-borohydride quaternary system. We predict the existence of a new ordered quaternary compound, CaBNH${}_{6}$, whose stoichiometry comes from a 1:1 mixture of Ca(BH${}_{4}$)${}_{2}$ and Ca(NH${}_{2}$)${}_{2}$. Our DFT calculations show that CaBNH${}_{6}$ is ensuremath{sim}12.5 kJ/mol Ca (at $T$ $=$ 0 K) lower in energy than the mixture of 1/2[Ca(BH${}_{4}$)${}_{2}$ $+$ Ca(NH${}_{2}$)${}_{2}$]. DFT phonon calculations of vibrational thermodynamics show that this stability of CaBNH${}_{6}$ [with respect to Ca(BH${}_{4}$)${}_{2}$ and Ca(NH${}_{2}$)${}_{2}$] persists to finite temperatures. The predicted crystal structure contains two formula units of CaBNH${}_{6}$. We have also performed a thermodynamic analysis of hydrogen decomposition of our predicted compound using the Grand Canonical Linear Programming (GCLP) method combined with a large database of DFT energies and vibrational thermodynamics. We find that the thermodynamically preferred decomposition reaction for CaBNH${}_{6}$ involves formation of BN with a low decomposition enthalpy. Though the decomposition enthalpy is low, the kinetic behavior of CaBNH${}_{6}$ decomposition is not yet known. We assert that further experimental investigation of this system is warranted to verify the existence of predicted quaternary compounds in this Ca-B-N-H system, as well as to elucidate their hydrogen release reaction pathways." @default.
• W2072959340 created "2016-06-24" @default.
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• W2072959340 date "2011-10-14" @default.
• W2072959340 modified "2023-10-12" @default.
• W2072959340 title "Prediction of a Ca(BH<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML display=inline><mml:msub><mml:mrow /><mml:mn>4</mml:mn></mml:msub></mml:math>)(NH<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML display=inline><mml:msub><mml:mrow /><mml:mn>2</mml:mn></mml:msub></mml:math>) quaternary hydrogen storage compound from first-principles calculations" @default.
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• W2072959340 doi "https://doi.org/10.1103/physrevb.84.134103" @default.
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