The immediate goal of this project is to estimate trends of electron density of nitrogen across graphene sheets, with the focus of assessing the compound’s ability to catalyze reverse combustion. These polycyclic graphene compounds have shown affinity for CO2 but their ability to catalyze reverse combustion reactions, which will consume CO2 and produce hydrocarbon fuels, requires further investigation. Previous experiments have alluded to the electronic properties of such nanomaterials, as seen by the ability of pyrimidine to react with carbon dioxide in solution to produce formaldehyde
By modeling the energies and geometries of such graphene sheets, as that of the illustration above, insight into their electronic properties may be gained with special regard paid to the ability of these nanomaterials to convert greenhouse gases into hydrocarbon fuels.
All current data files are available for viewing at the associated Google Drive directory, where within each individual sheet dimension subfolder a results text file, detailing the SCF, HOMO, & LUMO energies for all nitrogen substituted sheets of the given dimension, as well as HOMO, LUMO, and SCF energy map .png image files are contained. Unless specified by the string "...symmetric..." all subfolders should be regarded as assymetric as observable by their associated energy map .png images.
Further description of the project is available at the dedicated wiki page.