Catalytic effect of Ti and Ni on dehydrogenation of AlH 3 : A first principles investigation

Applied Surface Science（2015）

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摘要

•Ni doped in bulk and on the surface of AlH3 are unfavourable comparing to Ti.•Ti and Ni prefer to substitute for Al atom in both the bulk and surface doped systems.•Ti improves the dissociation properties of AlH3 by weakening the interactions between Al and H atoms, but the catalytic effect is weaker if Ti substitutes for Al than its interstitial doping.

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关键词

Aluminum hydrides,Metal doping,Dehydrogenation,Ab initio

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