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

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 SO_3, 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.

GRAPHICAL ABSTRACT

KEYWORDS:

• Sulfur-containing gases
• B₃₆
• adsorption energy
• sensing and storage materials
• DFT

Acknowledgments

This research is funded by the Ratchadapisek Sompoch Endowment Fund, Chulalongkorn University, Thailand.

Disclosure statement

No potential conflict of interest was reported by the author(s).