The molecular adsorption of hydrogen sulfide has been investigated theoretically by using Density Functional Theory for gallium (Ga), germanium (Ge) and boron (B) doped (4,0) single-walled carbon nanotubes (SWCNTs). The method of B3LYP was utilized with basis sets of 6-31G(d,p) and LANL2DZ. Adsorption energy and adsorption enthalpy, HOMO and LUMO energy values, HOMO-LUMO energy gap, chemical hardness, chemical potential, electronegativity and Gibbs free energy values have been evaluated in this study. All doped SWCNT structures have negative Gibbs free energy and adsorption energy values which make these clusters promising for the removal of H₂S by adsorption. However, Ge doped SWCNT cluster has the lowest HOMO-LUMO energy gap and chemical potential, highest electronegativity with minimum adsorption energy values when compared to other clusters. Furthermore, it is softer than other metal doped SWCNT clusters due to the lower chemical hardness value.

通过使用密度泛函理论对掺杂镓（Ga），锗（Ge）和硼（B）（4,0）的单壁碳纳米管（SWCNT）进行了理论上的硫化氢分子吸附研究。B3LYP方法用于6-31G（d，p）和LANL2DZ的基础集。这项研究评估了吸附能和吸附焓，HOMO和LUMO能量值，HOMO-LUMO能隙，化学硬度，化学势，电负性和吉布斯自由能值。所有掺杂的SWCNT结构均具有负的吉布斯自由能和吸附能值，这使这些簇有望脱除H _2。S靠吸附。然而，与其他簇相比，掺Ge的SWCNT簇具有最低的HOMO-LUMO能隙和化学势，最高的电负性和最小的吸附能值。此外，由于较低的化学硬度值，它比其他金属掺杂的SWCNT簇更柔软。