Abstract:
The paper presents a first-principles study of the C$_2$O 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 ($\sim$1,6 eV). The H$_2$ molecule also interacted with the monolayer rather weakly, with a binding energy not exceeding $\sim$90 meV. These results suggest that the studied material in its pristine form is not suitable for hydrogen storage, and lithium decoration may not solve this problem due to the potential clustering of lithium atoms on the C$_2$O surface. However, the obtained modeling parameters, including the optimized characteristics of the atomic-orbital basis set, can be used to simulate other modifications of the monolayer and further investigate its properties.
Keywords:g-C$_2$O monolayer, hydrogen adsorption, Li sorption, density functional theory, local pseudoatomic orbitals (PAOs), basis set superposition error (BSSE).
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