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-C3N4] systems

The adsorption of boron, beryllium and lithium clusters on graphitic carbon nitride g-C3N4, and the adsorption of styrene molecule on the B, Be, Li cluster/g-C3N4 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-C3N4 sheet. Boron (n = 5 and 6), beryllium (n = 2-4, 6) and Li-3 cluster on g-C3N4 present characteristics to adsorb a styrene molecule. The styrene on Be-4/g-C3N4 system exhibits better adsorption, due to the beryllium atoms have strong interactions with the p-orbitals of the aromatic ring of the styrene molecule. The study of natural bond orbitals of styrene-cluster/g-C3N4 systems showed the donation process from the styrene molecule and the g-C3N4 sheet towards the boron, beryllium and lithium clusters. Only back donation was observed the boron and beryllium clusters. (c) 2020 Elsevier Inc. All rights reserved.

Automated summary

In this study, the adsorption properties of boron, beryllium, and lithium clusters on graphitic carbon nitride were investigated using density functional theory calculations. The results show that these clusters exhibit characteristics of adsorbing styrene molecules, with the Be-4/g-C3N4 system showing better adsorption due to strong interactions with the aromatic ring of the styrene molecule.Natural bond orbital studies revealed a donation process from styrene molecules and the g-C3N4 sheet to boron, beryllium, and lithium clusters, with back donation observed in boron and beryllium clusters.