Ab Initio investigation of the interaction of H2 with lithium exchanged low-silica chabazites
The interaction of molecular hydrogen with the polarizing centers of lithiumexchanged chabazites with low Si/Al ratio (CHA-5/1 and CHA-3/1) was theoretically studied within a periodic approach at the B3LYP level of theory. The cation site preferences in both zeolites were determined and the H2 inter...
| Main Authors: | , , , , |
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| Other Authors: | |
| Format: | Conference Paper |
| Published: |
IOP
2008
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| Online Access: | http://hdl.handle.net/20.500.11937/44292 |