Quantum chemical calculation of reactions involving C20, C60, graphene and H2O

Abstract

Calculations of chemical reactions between C_20, C_60, hydrogen and water molecules are carried out using the PM3 method. Reactions with a hydrogen release at room temperature and atmospheric pressure are identified by the Gibbs energy change. The hydrogen release can be raised by increasing the number of water molecules in chlorine-assisted decomposition of fullerenes. Calculations of the Gibbs energy of chemical reactions involving water molecules between two parallel curved graphene sheets are carried out using DFT with the functional UB3LYP. During pumping between plates of an electric capacitor designed from curved graphene sheets, the water vapor with the assistance of external illumination is enriched by electrically neutral hydroxyl groups (OH)^0.