Catalytic effect of Ti and Ni on dehydrogenation of AlH3: A first principles investigation
Source abstract
Abstract
Abstract Ab initio calculations were performed for the M-doped (M = Ti or Ni) AlH 3 to investigate influence of dopants Ti and Ni on the dehydrogenation properties of AlH 3 . It was found that Ti and Ni prefer to substitute for Al atom in both the bulk phase and the slab surface. However a large amount of energy was needed for Ni to dope into AlH 3 making that Ni might not a suitable catalyst for AlH 3 . Mechanisms that Ti improved the dehydrogenation properties of AlH 3 were clarified. Ti greatly decreased the dehydrogenation energy of AlH 3 by weakening the interaction between Al and H atoms, its influence on the dehydrogenation of AlH3 was however sensitive to the occupation behavior. The calculations indicated that the catalytic effect of Ti was weaker if Ti substitutes for Al than its interstitial occupation.
Source: openaire · Quality: candidate unverified · Source record ↗
Research context
OpenAlex topics: Hydrogen Storage and Materials · Superconductivity in MgB2 and Alloys · Ammonia Synthesis and Nitrogen Reduction
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
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