## 3 Results and Discussion
### Physical Adsorption of C\({}_{2}\)H\({}_{6}\)S by Activated Carbon  
The adsorption configuration of C\({}_{2}\)H\({}_{6}\)S on the activated carbon plane is illustrated in Figure 7a-c. The interaction between C\({}_{2}\)H\({}_{6}\)S and the three established activated carbon models exhibits similarity, showcasing a V-shaped green isosurface that encompasses three distinct regions of interaction. Specifically, the isosurface on both sides represents the hydrogen bond and dispersion interaction formed by the H and C atoms of C\({}_{2}\)H\({}_{6}\)S with the activated carbon plane, while the isosurface in the middle corresponds to the dispersion interaction formed by the S atoms of C\({}_{2}\)H\({}_{6}\)S with the activated carbon plane. It can be easily determined by the atomic color that the S atom makes the greatest contribution to the physical adsorption. Referring to Table 3 for adsorption energy, both pyridine and pyrrole functional groups have a positive effect on the adsorption of C\({}_{2}\)H\({}_{6}\)S on the activated carbon plane, augmenting its adsorption energy by 0.024 and 0.031 eV, respectively.  
The adsorption of C\({}_{2}\)H\({}_{6}\)S on the activated carbon edge exhibits a common characteristic, namely, the formation of a hydrogen bond between the S atom of C\({}_{2}\)H\({}_{6}\)S and the H atom of the activated carbon models. This interaction is illustrated as a disc-shaped isosurface in the figure. Among these interactions, the H atom connected to the N atom in PR displays the highest electrostatic potential, resulting in its strongest hydrogen bonding with the S atom. The corresponding bond critical point density reaches 0.01705 a.u., significantly surpassing that of 0.01032 and 0.01093 a.u. in NF and PD, respectively, as illustrated in Figure S4. Consequently, this leads to the PR edge having the highest adsorption energy for C\({}_{2}\)H\({}_{6}\)S, reaching \(-\)0.283 eV. In Figure 7d, a weak dispersion force is observed between the two H atoms of C\({}_{2}\)H\({}_{6}\)S and the  
\begin{table}
\begin{tabular}{c c c c} \hline \hline  & **NF** & **PD** & **PR** \\ \hline Plane & \(-\)0.302 & \(-\)0.326 & \(-\)0.333 \\ Edge & \(-\)0.107 & \(-\)0.196 & \(-\)0.283 \\ \hline \hline \end{tabular}
\end{table}
Table 3: Physical adsorption energy (eV) of C\({}_{2}\)H\({}_{6}\)S on the plane and edge of activated carbon.  
Figure 7: IGMH analysis diagram depicting the adsorption of C\({}_{2}\)H\({}_{6}\)S on different activated carbon surfaces: (**a**) NF plane, (**b**) PD plane, (**c**) PR plane, (**d**) NF edge, (**e**) PD edge, and (**f**) PD edge. Atoms are colored by 8 Gatom. Bond critical points (orange spheres) and bond paths (brown lines) are also shown.  
H atom of NF, resulting in the formation of an isosurface with a small region. In Figure 7e, a larger region exhibits an isosurface formed between the two H atoms of C\({}_{2}\)H\({}_{6}\)S and the N atom of PD, indicating a stronger interaction characterized by hydrogen bonding. This leads to an increase in adsorption energy. Consequently, it can be inferred that the pyridine functional group facilitates the adsorption of C\({}_{2}\)H\({}_{6}\)S at the edge of activated carbon.  
Based on Table 3 and the above analysis, it becomes evident that, comparatively speaking, the pyrrole functional group is more favorable for C\({}_{2}\)H\({}_{6}\)S adsorption than the pyridine functional group. Furthermore, it can be observed that C\({}_{2}\)H\({}_{6}\)S is more readily adsorbed onto the activated carbon plane rather than its edge.