Catalyzed rehydrogenation of NaAlH4: Ti and friends are active on NaH surfaces; Pt and friends are not

Terry J. Frankcombe

doi:10.1021/jp311478y

Catalyzed rehydrogenation of NaAlH₄: Ti and friends are active on NaH surfaces; Pt and friends are not

Terry J. Frankcombe^*

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

3 Citations (Scopus)

Abstract

Density functional theory calculations have been performed on slabs of NaH doped with transition metals. These calculations suggest barrierless dissociative chemisorption of H₂ onto Sc, Ti, and V dopant sites, while indicating that Rh and Pt do not support dissociative chemisorption. Furthermore, sufficient energy is liberated in the H₂ adsorption to allow at least one of the adsorbed hydrogen atoms to diffuse away from the adsorption site without additional energy input. Detaching the second adsorbed hydrogen atom requires a small energy input. These results support an active hydrogen pump mechanism being involved in the rehydrogenation of NaAlH ₄ decomposition products.

Original language	English
Pages (from-to)	8150-8155
Number of pages	6
Journal	Journal of Physical Chemistry C
Volume	117
Issue number	16
DOIs	https://doi.org/10.1021/jp311478y
Publication status	Published - 25 Apr 2013

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title = "Catalyzed rehydrogenation of NaAlH4: Ti and friends are active on NaH surfaces; Pt and friends are not",

abstract = "Density functional theory calculations have been performed on slabs of NaH doped with transition metals. These calculations suggest barrierless dissociative chemisorption of H2 onto Sc, Ti, and V dopant sites, while indicating that Rh and Pt do not support dissociative chemisorption. Furthermore, sufficient energy is liberated in the H2 adsorption to allow at least one of the adsorbed hydrogen atoms to diffuse away from the adsorption site without additional energy input. Detaching the second adsorbed hydrogen atom requires a small energy input. These results support an active hydrogen pump mechanism being involved in the rehydrogenation of NaAlH 4 decomposition products.",

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T1 - Catalyzed rehydrogenation of NaAlH4

T2 - Ti and friends are active on NaH surfaces; Pt and friends are not

AU - Frankcombe, Terry J.

PY - 2013/4/25

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N2 - Density functional theory calculations have been performed on slabs of NaH doped with transition metals. These calculations suggest barrierless dissociative chemisorption of H2 onto Sc, Ti, and V dopant sites, while indicating that Rh and Pt do not support dissociative chemisorption. Furthermore, sufficient energy is liberated in the H2 adsorption to allow at least one of the adsorbed hydrogen atoms to diffuse away from the adsorption site without additional energy input. Detaching the second adsorbed hydrogen atom requires a small energy input. These results support an active hydrogen pump mechanism being involved in the rehydrogenation of NaAlH 4 decomposition products.

AB - Density functional theory calculations have been performed on slabs of NaH doped with transition metals. These calculations suggest barrierless dissociative chemisorption of H2 onto Sc, Ti, and V dopant sites, while indicating that Rh and Pt do not support dissociative chemisorption. Furthermore, sufficient energy is liberated in the H2 adsorption to allow at least one of the adsorbed hydrogen atoms to diffuse away from the adsorption site without additional energy input. Detaching the second adsorbed hydrogen atom requires a small energy input. These results support an active hydrogen pump mechanism being involved in the rehydrogenation of NaAlH 4 decomposition products.

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U2 - 10.1021/jp311478y

DO - 10.1021/jp311478y

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JO - Journal of Physical Chemistry C

JF - Journal of Physical Chemistry C

IS - 16

ER -

Catalyzed rehydrogenation of NaAlH₄: Ti and friends are active on NaH surfaces; Pt and friends are not

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