Abstract
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 Li3 cluster on g-C3N4 present characteristics to adsorb a styrene molecule. The styrene on Be4/g-C3N4 system exhibits better adsorption, due to the beryllium atoms have strong interactions with the π-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.
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