Adsorption of sulfur-containing gases on B₃₆ nanocluster: a DFT study

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