Experimental and first principle studies on hydrogen desorption behavior of graphene nanofibre catalyzed MgH2 |
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| Authors: | Milind K Singh Ashish Bhatnagar Sunita K Pandey PC Mishra ON Srivastava |
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| Affiliation: | 1. Hydrogen Energy Center, Department of Physics, Banaras Hindu University, Varanasi 221005, India;2. Department of Physics, Banaras Hindu University, Varanasi 221005, India |
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| Abstract: | With the combination of experiment and first-principles theory, we have evaluated and explored the catalytic effects of graphitic nanofibres for hydrogen desorption behaviour in magnesium hydride. Helical form of graphene nanofibres (HGNF) have larger surface area, curved configuration and high density of graphene layers resulting in large quantity of exposed carbon sheet edges. Therefore they are found to considerably improve hydrogen desorption from MgH2 at lower temperatures compared to graphene (onset desorption temperature of MgH2 catalyzed by HGNF is 45 °C lower as compared to MgH2 catalyzed by graphene). Using density functional theory, we find that graphene sheet edges, both the zigzag and armchair type, can weaken Mg | |
| Keywords: | Hydrogen storage Carbon nanostructure DFT Gaussian 03 |
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