Electronic Structure Property and Disposal Efficiency of 2,2-Dichloropropionic Acid Using Metalloid (B, Si and Ge)-Decorated Gallium Nano-clusters (Ga12X12 (X = N, O))

Abstract

Theoretical evaluation of gallium nano-clusters decorated with certain metalloids (B, Si and Ge) ([Formula: see text][Formula: see text], where X = N, O) as proficient adsorbents for 2,4-dichloropropionic acid (Dal) was conducted using the DFT/[Formula: see text]B97X-D functional with a 6-311++G(d,p) basis set. Notably, the [Formula: see text][Formula: see text]-decorated nano-structures demonstrated superior efficiency compared to their [Formula: see text][Formula: see text] counterparts. In the analysis of electronic structure, Ga@Si_Dal (GS2) exhibited a narrow band gap of 3.237 eV between the conduction and valence bands, signifying heightened system conductivity. For the adsorption system, Ga@Si_Dal (GS2) displayed an adsorption distance of 2.45400 Å, with the most stable optimal value of −2159.31 upon Dal adsorption. GaN@B_Dal (B1) exhibited the shortest bond length at 1.267 Å. The computed adsorption energy values for comparative assessment were universally negative, indicating robust interaction between adsorbent and adsorbate. GaO@Ge_Dal (GG2) boasted the most negative adsorption energy at −4.811 kcal/mol when compared with other decorated surfaces. The study underscored GaO@Si_Dal (GS2) as possessing a more potent non-covalent interaction than other adorned surfaces, as substantiated by its higher electron density and Laplacian of electron density. This research offers valuable insights for both researchers and industrialists engaged in combating environmental pollution.