B-Doping Effect on the Adsorption of Soman Gas onto Fullerene: A DFT Study

GRAPHICAL ABSTRACT

Abstract

Density functional theory (DFT) methods were used to investigate the adsorption properties of nerve agent soman (GD), o-pinacolyl methylphosphonofluoridate, on fullerene (C₃₄) and fullerene doped by boron (FDB). Among the six proposed isomers of fullerene, the most stable one was doped with 1,2-diborol on its five-membered ring moiety. The adsorption energies and equilibrium distances between the different heads of GD molecule and nano-substrates were calculated using basis set superposition error. The total density of state, corrected adsorption energy values, and binding distances signify that GD adsorption happens physically from both O and F heads onto fullerene. When interacting from its F head, GD is physisorbed onto FDB as well. The adsorption of GD on FDB showed the chemical nature when the interaction involves the O and OF heads of GD, suggesting FDB as a potential appropriate adsorbent for this toxic chemical substance.

Keywords:

• Nerve agents
• nano-substrates
• adsorption
• density of state
• boron-doped fullerene