DFT Simulations of g-C2O Monolayer as Energy Storage Material

The paper presents a first-principles study of the C2O monolayer as a potential material for energy storage applications. We optimized the atomic structure of the pristine monolayer, as well as those with an adsorbed lithium atom and molecular hydrogen. The binding energy of the lithium atom was found to be approximately 1,4 eV, which is lower than the cohesion energy of bulk lithium (~1,6 eV). The H2 molecule also interacted with the monolayer rather weakly, with a binding energy not exceeding ~90 meV. These results suggest that the studied material in its pristine form is not suitable for hydrogen storage, and lithium decoration may not solve this problem due to the potential clustering of lithium atoms on the C2O surface. However, the obtained modeling parameters, including the optimized characteristics of the atomic-orbital basis set, can be used to simulate other modifications of the monolayer and further investigate its properties.