Krasnov, Pavel O. published the artcileMolecular hydrogen sorption capacity of P216-schwarzite: PM6-D3, MP2 and QTAIM approaches, Safety of Coronene, the publication is Computational Materials Science (2022), 111410, database is CAplus.
Schwarzites, due to their high porosity, are among prospective materials for the sorption of different gases, including hydrogen. Their surface possesses neg. Gaussian curvature that intimately determines how many carbon atoms each hydrogen mol. will interact with, which, in turn, defines the fraction of hydrogen that would be sorbed in the schwarzite. The critical question about contributions to the sorption of the surface topol. and electronic effects is solved here. Within the framework of the QTAIM theory, the topol. parameters of the electron d. distribution function at the bond critical points characterizing the dispersion interaction of the H2 mol. with the carbon surface are estimated On the example of mols. [6]circulene and [7]circulene, it was shown that, despite the electronic effects arising from the bending of this surface, on average, the energy of phys. sorption of hydrogen obtained using MP2 calculations changes insignificantly – by about 0.1 kJ/mol in the case of, for example, vertical orientation of the mol. By calculating the thermochem. properties by the PM6-D3 method, the dependence of the weight fraction of hydrogen sorbed in P216-schwarzite on the external gas pressure and the temperature has been established. In particular, it was shown that at 300 K and 10 MPa, this value is 4.6%, slightly higher than other carbon nanostructures with similar d., porosity, and accessible surface area values.
Computational Materials Science published new progress about 191-07-1. 191-07-1 belongs to catalysis-chemistry, auxiliary class Electronic Materials, name is Coronene, and the molecular formula is C24H12, Safety of Coronene.
Referemce:
https://courses.lumenlearning.com/boundless-chemistry/chapter/catalysis/,
Catalysis – Wikipedia