DFT study of hydrogen storage in complex hydrides doped with transition metals
In this thesis, two types of complex hydrides doped with transition metals as potential hydrogen storage materials were investigated using density functional theory (DFT) calculations. TiAl3 cluster as well as its interaction with hydrogen was characterized. Our calculation showed that Ti ato...
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| Format: | Others |
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OpenSIUC
2009
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| Online Access: | https://opensiuc.lib.siu.edu/theses/45 https://opensiuc.lib.siu.edu/cgi/viewcontent.cgi?article=1052&context=theses |