Highpressure phases of NaAlH4 from first principles
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A systematic high-pressure study on LiAlH4 and NaAlH4 has been carried out using density-functional total-energy calculations. From the theoretical simulations, it is found that both LiAlH4 and NaAlH4 are subject to structural phase transitions at high pressure. α-LiAlH4 transforms to β-LiAlH4 (α-NaAlH4–type structure) at 2.6 GPa with a huge volume collapse of ca. 22 % (according to equilibrium...
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Showed that the calculated activation energy for • AlH3 vacancy diffusion in NaAlH4 is 85 kJ/mol H2, suggesting that it is the rate-limiting step in hydrogen release kinetics from Ti-doped samples. Obtained the activation energies for surface• controlled vacancy creation in pure undoped NaAlH4, showed that vacancy creation limits the dehydrogenation kinetics for particle sizes above ~0.1 μm. Id...
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We characterize a novel orthorhombic phase (gamma) of NaAlH4, discovered using first-principles molecular dynamics, and discuss its relevance to the dehydrogenation mechanism. This phase is close in energy to the known low-temperature structure and becomes the stabler phase above 320 K, thanks to a larger vibrational entropy associated with AlH4 rotational modes. The structural similarity of ga...
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We present a first-principles study of native defects in NaAlH4. Our analysis indicates that the structure and energetics of these defects can be interpreted in terms of elementary building blocks, which include VAlH4 + , VNa − , VH + , Hi , and H2 i. We also calculate migration barriers for several key defects, in order to compare enthalpies of diffusion to experimentally measured activation e...
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تاریخ انتشار 2012