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• W2092191721 abstract "Using first-principles density functional theory (DFT) calculations, we study the thermodynamics and crystal structure of calcium alanate, $mathrm{Ca}{(mathrm{Al}{mathrm{H}}_{4})}_{2}$, and its decomposition products $mathrm{Ca}mathrm{Al}{mathrm{H}}_{5}$, $mathrm{Ca}{mathrm{H}}_{2}$, and $mathrm{Ca}{mathrm{Al}}_{2}$. Using a large database of $A{B}_{2}{C}_{8}$ and $AB{C}_{5}$ structure types, we perform nearly 200 DFT calculations in an effort to predict the crystal structures of the $mathrm{Ca}{(mathrm{Al}{mathrm{H}}_{4})}_{2}$ and $mathrm{Ca}mathrm{Al}{mathrm{H}}_{5}$ phases. For the low-energy $T=0phantom{rule{0.3em}{0ex}}mathrm{K}$ phases, we perform DFT frozen-phonon calculations to ascertain the zero-point and vibrational entropy contributions to the thermodynamics of decomposition. We find the following: (i) For $mathrm{Ca}{(mathrm{Al}{mathrm{H}}_{4})}_{2}$, we confirm the previously predicted $mathrm{Ca}{mathrm{B}}_{2}{mathrm{F}}_{8}$-type structure as the stable phase. In addition, we uncover several phases (e.g., $ensuremath{beta}text{ensuremath{-}}mathrm{Th}{mathrm{Mo}}_{2}{mathrm{O}}_{8}$-type, $mathrm{Ag}{mathrm{Au}}_{2}{mathrm{F}}_{8}$-type, and $mathrm{Pb}{mathrm{Re}}_{2}{mathrm{O}}_{8}$-type) very competitive in energy with the ground state structure. (ii) For $mathrm{Ca}mathrm{Al}{mathrm{H}}_{5}$, we find the stable structure type to be the recently observed ${ensuremath{alpha}}^{ensuremath{'}}text{ensuremath{-}}mathrm{Sr}mathrm{Al}{mathrm{F}}_{5}$-type, with $mathrm{U}mathrm{Tl}{mathrm{F}}_{5}$-type, $mathrm{Sr}mathrm{Fe}{mathrm{F}}_{5}$-type and $mathrm{Ba}mathrm{Ga}{mathrm{F}}_{5}$-type structures being close in energy to the ground state. (iii) In agreement with recent experiments, our calculations show that the decomposition of $mathrm{Ca}{(mathrm{Al}{mathrm{H}}_{4})}_{2}$ is divided into a weakly exothermic step $[mathrm{Ca}{(mathrm{Al}{mathrm{H}}_{4})}_{2}ensuremath{rightarrow}mathrm{Ca}mathrm{Al}{mathrm{H}}_{5}+mathrm{Al}+3∕2{mathrm{H}}_{2}]$, a weakly endothermic step $[mathrm{Ca}mathrm{Al}{mathrm{H}}_{5}ensuremath{rightarrow}mathrm{Ca}{mathrm{H}}_{2}+mathrm{Al}+3∕2{mathrm{H}}_{2}]$, and a strong endothermic step $[mathrm{Ca}{mathrm{H}}_{2}+2mathrm{Al}ensuremath{rightarrow}mathrm{Ca}{mathrm{Al}}_{2}+{mathrm{H}}_{2}]$. (iv) Including static $T=0phantom{rule{0.3em}{0ex}}mathrm{K}$ energies, zero-point energies, and the dynamic contributions of ${mathrm{H}}_{2}$ gas, the DFT-calculated $ensuremath{Delta}H$ values for the first two decomposition steps ($ensuremath{-}9$ and $+26phantom{rule{0.3em}{0ex}}mathrm{kJ}∕mathrm{mol}$ ${mathrm{H}}_{2}$ at the observed decomposition temperatures $Tensuremath{sim}127$ and $250phantom{rule{0.2em}{0ex}}ifmmode^circelsetextdegreefi{}mathrm{C}$, respectively) agree well with the experimental values recently reported ($ensuremath{-}7$ and $+32phantom{rule{0.3em}{0ex}}mathrm{kJ}∕mathrm{mol}$ ${mathrm{H}}_{2}$). Only the second step $[mathrm{Ca}mathrm{Al}{mathrm{H}}_{5}∕mathrm{Ca}{mathrm{H}}_{2}]$ has thermodynamics near the targeted range that might make a suitable on-board hydrogen storage reaction for hydrogen-fueled vehicles. (v) Comparing the enthalpies for final stage of decomposition [$mathrm{Ca}{mathrm{H}}_{2}+2mathrm{Al}ensuremath{rightarrow}mathrm{Ca}{mathrm{Al}}_{2}+{mathrm{H}}_{2}$, $ensuremath{Delta}H=72phantom{rule{0.3em}{0ex}}mathrm{kJ}∕mathrm{mol}$ ${mathrm{H}}_{2}$] with the pure decomposition of $mathrm{Ca}{mathrm{H}}_{2}$ [$mathrm{Ca}{mathrm{H}}_{2}ensuremath{rightarrow}mathrm{Ca}+{mathrm{H}}_{2}$, $ensuremath{Delta}H=171phantom{rule{0.3em}{0ex}}mathrm{kJ}∕mathrm{mol}$ ${mathrm{H}}_{2}$] shows that the addition of Al provides a huge destabilizing effect on $mathrm{Ca}{mathrm{H}}_{2}$, due to the formation of the strongly bound $mathrm{Ca}{mathrm{Al}}_{2}$ phase." @default.
• W2092191721 created "2016-06-24" @default.
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• W2092191721 date "2007-02-01" @default.
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• W2092191721 title "Hydrogen storage in calcium alanate: First-principles thermodynamics and crystal structures" @default.
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• W2092191721 doi "https://doi.org/10.1103/physrevb.75.064101" @default.
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