Sorption of molecular hydrogen on the graphene-like matrix doped by N- and B-atoms
The regularities of interaction of hydrogen molecules with graphene-like planes, where two carbon atoms are replaced by nitrogen or boron atoms, have been studied by the methods of quantum chemistry (DFT, B3LYP, 6-31G**). To take into account the dispersion contributions to the energy of formation...
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| Main Authors: | , , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Chuiko Institute of Surface Chemistry of NAS of Ukraine
2021-06-01
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| Series: | Хімія, фізика та технологія поверхні |
| Subjects: | |
| Online Access: | https://cpts.com.ua/index.php/cpts/article/view/585 |
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