Hydrogen adsorption on lithium clusters coordinated to a gCN cavity.

The search of new materials having suitable characteristics to trap hydrogen for fuel applications is greatly challenging due to the stringent requirements that such materials must meet. In this sense, with the aid of computational chemistry, significant advances can be achieved. The present work explores the adsorption of hydrogen molecules by lithium clusters (Li, where n = 1-6) coordinated to a graphitic carbon nitride (heptazine, gCN) cavity.

Theoretical study of boron, beryllium and lithium clusters (n=2-6), adsorption on graphitic carbon nitride and the study of acceptor-donor orbital of the coordination of a styrene molecule on [cluster/g-CN] systems.

The adsorption of boron, beryllium and lithium clusters on graphitic carbon nitride g-CN, and the adsorption of styrene molecule on the B, Be, Li cluster/g-CN sheet have been investigated through the density functional theory (DFT) calculations. Our calculations show distortion of the geometry of the clusters when coordinating with the g-CN sheet. Boron (n = 5 and 6), beryllium (n = 2-4, 6) and Li cluster on g-CN present characteristics to adsorb a styrene molecule.