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))

Theoretical evaluation of gallium nano-clusters decorated with certain metalloids (B, Si and Ge) (Ga12X12, where X = N, O) as proficient adsorbents for 2,4-dichloropropionic acid (Dal) was conducted using the DFT/omega B97X-D functional with a 6-311++G(d,p) basis set. Notably, the Ga12O12-decorated nano-structures demonstrated superior effi-ciency compared to their Ga(12)N(12)2 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 & Aring;, with the most stable optimal value of -2159.31 upon Dal adsorption. GaN@B_Dal (B1) exhibited the shortest bond length at 1.267 & Aring;. 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 envi-ronmental pollution.

Automated summary

Theoretical evaluation showed that gallium nano-clusters decorated with certain metalloids are efficient and stable adsorbents for 2,4-dichloropropionic acid. Among the decorated surfaces, Ga@Si_Dal demonstrated the strongest non-covalent interaction. These findings provide valuable insights for researchers and industrialists involved in environmental pollution control.