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- W2315965144 abstract "Density-functional theory calculations were performed to study the hydrogenation mechanism of Ti-doped NaH/Al, with emphasis on the role of NaH. Results from TiAl3Hx (x = 0−16) clusters showed that hydrogenation of TiAl3 experienced a structural evolution in which TiAl3 organizes into a distorted tetrahedral skeleton in TiAl3Hx (x = 0∼7), but forms a planar T-shape structure in TiAl3Hx (x = 10−16), with TiAl3H8 and TiAl3H9 being transition structures between the tetrahedral and planar structures. Moreover, H2 adsorbs molecularly at the Ti site of TiAl3Hx, and dissociates spontaneously into hydrides when an extra electron was added to the cluster. The electron-assisted dissociation of H2 is manifested as hydride-assisted hydrogenation of Ti-doped NaH/Al, simulated as TiAl3Hx supported on the NaH (001) surface. Geometry optimizations and molecular dynamics trajectories showed that TiAl3Hx clusters are active for H2 dissociation after acquiring hydride from the NaH surface. The present results suggest a possible mechanism of forming NaAlH4 in the recycling of Ti-doped NaAlH4 as a hydrogen storage medium." @default.
- W2315965144 created "2016-06-24" @default.
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- W2315965144 date "2011-01-06" @default.
- W2315965144 modified "2023-09-25" @default.
- W2315965144 title "Hydride-Assisted Hydrogenation of Ti-Doped NaH/Al: A Density Functional Theory Study" @default.
- W2315965144 cites W1561847452 @default.
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- W2315965144 doi "https://doi.org/10.1021/jp108651s" @default.
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