Elucidating the interaction of CO2 in the giant metal–organic framework MIL-100 through large-scale periodic ab initio modeling
In this work, we have tackled the challenging task of the ab initio modeling of a gigantic metal–organic framework (MOF). The structural features of MIL-100(MIII) with different metals (i.e., MIII = Al, Sc, Cr, Fe) and the interaction of CO2 with the unsaturated coordination metal sites were investi...
| Main Authors: | , , , , |
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| Format: | Journal article |
| Language: | English |
| Published: |
American Chemical Society
2019
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