First-Principles Study on the Hydrogen Storage of Sandwich-Type Dimetallocenes

Bo An; Hai Yan Zhu

doi:10.4028/www.scientific.net/AMR.677.149

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HomeAdvanced Materials ResearchAdvanced Materials Research Vol. 677First-Principles Study on the Hydrogen Storage of...

First-Principles Study on the Hydrogen Storage of Sandwich-Type Dimetallocenes

Abstract:

The paper mainly focuses on the ability of absorbing hydrogen molecule of the dimetallocene (C₅H₅)₂TM₂(TM=Ti/Zn/Cu/Ni) based on the first-principles calculation. The result indicates that these compounds can adsorb up to eight hydrogen molecules, the binding energy is 0.596eV/H₂ for Cp₂Ti₂, 0.802eV/H₂ for Cp₂Zn₂, 0.422eV/H₂ for Cp₂Cu₂ and 0.182eV/H2 for Cp₂Ni₂ respectively. The corresponding gravimetric hydrogen-storage capacity is 7.1wt% for Cp₂Ti₂, 6.2wt% for Cp₂Zn₂, 6.3wt% for Cp₂Cu₂ and 6.5wt% for Cp₂Ni₂ respectively. These sandwich-type organometallocenes proposed in this work are favorable for reversible adsorption and desorption of hydrogen under ambient conditions. These predictions will likely provide a new route for developing novel high-capacity hydrogen-storage materials.

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Periodical:

Advanced Materials Research (Volume 677)

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149-152

DOI:

https://doi.org/10.4028/www.scientific.net/AMR.677.149

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Online since:

March 2013

Authors:

Bo An, Hai Yan Zhu

Keywords:

Binding Energy, Dimetallocenes, First-Principles Calculations, Hydrogen Storage

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