Abstract
In the present work, the adsorption of H2S, SO2, and SO3 on the B36 surface was investigated by the density functional theory (DFT) method. The adsorption energy, geometrical parameters, thermodynamics quantities, electronic properties, state density, charge analysis, and chemical indices were calculated to describe sulfur-containing gases’ adsorption behavior. The most stable adsorption configurations of SO2 and SO3, of which O atoms bond to edge B atoms of the B36 surface, were found. These configurations of most stable adsorptions of SO2 and SO3 on the B36 surface are thermodynamically preferred, but H2S adsorbed on the B36 surface is non–spontaneous adsorption. The most potent adsorption energies of H2S, SO2, and SO3 on the B36 surface are −5.29, −43.85, and −80.57 kcal/mol, respectively. The B36 nanocluster has a high potential to be used as SO2 and SO3 storage and SO2 sensing material.
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