One of our research interests is hydrogen storage. In this way, we focus on the possible use of porous carbon nanomaterials such as schwarzites, which are fullerene analogs with negative surface curvature. We have already estimated the hydrogen sorption capacity of D-type of such structures (Krasnov et al. Applied Surface Science, 2017). Now we are interesting in P-type.
Comparing the method PM6-D3 used by us with the MP2 method demonstrates excellent accuracy of the first one in describing dispersion interaction between hydrogen molecules and carbon surface. We estimated with the help of this method the dependence of hydrogen fraction inside P216-schwarzite on temperature and external gas pressure. Based on the received results, the corresponding paper will be submitted soon.