Transition metal-metal oxide hybrids as versatile materials for hydrogen storage |
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Authors: | Saeed Amir Aslanzadeh |
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Institution: | Faculty of Science, Technical Vocational University, P.O. Box 13736-36471, Tehran, Iran |
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Abstract: | Metal atom located on metal oxide (MMO) is a promising material with various applications such as hydrogen storage. As one of the metal oxides, niobium oxide (NbO) presents fascinating properties that make it a possibly applicable in MMOs. Here, we investigated the feasibility of transition metal-NbO hybrids as MMO materials for application in the hydrogen storage technology. In this respect, the hydrogen adsorption of transition metals (Fe, Ni, Cu, Pd, Ag, and Pt) decorated on the NbO nanocluster has been explored using density functional theory calculations. We found that the adsorption energy of the H2 molecule on the NbO adsorbent is remarkably increased by locating the transition metals on the NbO metal oxide. Our results reveal that the transition metals decorated on the NbO nanocluster can act as active sites for hydrogen adsorption. Among the studied transition metals, Pt shows the highest hydrogen capacity up to 6.52 wt%. |
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Keywords: | NbO Transition metal Hydrogen storage Density functional theory |
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