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B(12)X(11)(H(2))(−): exploring the limits of isotopologue selectivity of hydrogen adsorption
We study the isotopologue-selective binding of dihydrogen at the undercoordinated boron site of B(12)X(11)(−) (X = H, F, Cl, Br, I, CN) using ab initio quantum chemistry. With a Gibbs free energy of H(2) attachment reaching up to 80 kJ mol(−1) (ΔG at 300 K for X = CN), these sites are even more attr...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
The Royal Society of Chemistry
2021
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9038111/ https://www.ncbi.nlm.nih.gov/pubmed/35478551 http://dx.doi.org/10.1039/d1ra06322g |