## 3 Results
### SF\({}_{6}\)-N\({}_{2}\) Decomposition Components Adsorption on Ag\({}_{2}\)O-InN Monolayer  
To analyze the adsorption behaviors of Ag\({}_{2}\)O-InN to NO\({}_{2}\), SOF\({}_{4}\), SOF\({}_{2}\), SO\({}_{2}\)F\({}_{2}\) molecules, the gas molecules are approached to the Ag\({}_{2}\)O-InN monolayer, and the most stable adsorption structure and adsorption parameters are shown in Figure 4 and Table 3.  
It can be seen from Figure 4 that the four gas molecules all undergo slight deformation on Ag\({}_{2}\)O-InN monolayer. The adsorption energies of NO\({}_{2}\), SOF\({}_{4}\), SOF\({}_{2}\), and SO\({}_{2}\)F\({}_{2}\) molecules on Ag\({}_{2}\)O-InN are \(-\)2.021 eV, \(-\)0.185 eV, \(-\)0.754 eV and \(-\)0.173 eV, respectively. Obviously, after Ag\({}_{2}\)O doping, the adsorption energy of NO\({}_{2}\) and SOF\({}_{2}\) increase, on the contrary, the adsorption energies of SOF\({}_{4}\) and SO\({}_{2}\)F\({}_{2}\) decrease. Meanwhile, the charge transfer of NO\({}_{2}\), SOF\({}_{4}\), SOF\({}_{2}\), and SO\({}_{2}\)F\({}_{2}\) molecules on Ag\({}_{2}\)O-InN are \(-\)0.174 \(e\), \(-\)0.028 \(e\), \(-\)0.279 \(e\) and \(-\)0.015 \(e\), respectively. The negative charge transfer indicates that the gas molecules are the electron acceptors and Ag\({}_{2}\)O-InN is the electron donor. Among the four gases, only SOF\({}_{2}\) and SO\({}_{2}\)F\({}_{2}\) adsorption resulted in an increase in the charge transfer quantity compared undoped InN. In NO\({}_{2}\) adsorption, the NO\({}_{2}\) molecule is activated and absorbed by O atom, forming a N-O bond (1.383 A) with Ag\({}_{2}\)O-InN. None of the other three gases formed bonds with Ag\({}_{2}\)O-InN. From the large adsorption energy, small adsorption distance, and large charge transfer, it can be inferred that the NO\({}_{2}\) adsorption is chemisorption. As for SOF\({}_{2}\) adsorption, the adsorption distance is 2.143 A, which is smaller than that on pristine InN. It is worth noting that the absolute value of adsorption energy of SOF\({}_{2}\) is larger than 0.7 eV, which also belongs to chemisorption. For SOF\({}_{4}\) and SO\({}_{2}\)F\({}_{2}\) adsorption, it is inferred that they belong to physisorption by the tiny adsorption energy, large adsorption distance and small charge transfer. In conclusion, NO\({}_{2}\), SOF\({}_{4}\), SOF\({}_{2}\), SO\({}_{2}\)F\({}_{2}\) molecules tend to adsorb on Ag\({}_{2}\)O molecules in the Ag\({}_{2}\)O-InN monolayer. The adsorption capacity of the four gas molecules is: NO\({}_{2}\) > SOF\({}_{2}\) > SOF\({}_{4}\) > SO\({}_{2}\)F\({}_{2}\).  
\begin{table}
\begin{tabular}{c c c c c c c} \hline
**Adsorption Structures** & **Figure** & **Adsorption Distance** & \(E_{\text{ads}}\) & **Atom** & **Mulliken Charge** & \(Q_{\text{t}}\) \\ \hline NO\({}_{2}\)/InN & Figure 3a & 3.132 Å & \(-\)0.839 eV & N & 0.217 \(e\) & \(-\)0.400 \(e\) \\  & & & O & \(-\)0.369 \(e\) & & \\  & & & O & \(-\)0.248 \(e\) & \\ SOF\({}_{4}\)/InN & Figure 3b & 2.986 Å & \(-\)2.242 eV & S & 0.794 \(e\) & \(-\)1.188 \(e\) \\  & & & & O & \(-\)0.329 \(e\) & \\  & & & F & \(-\)0.275 \(e\) & \\  & & & F & \(-\)0.549 \(e\) & \\  & & & F & \(-\)0.293 \(e\) & \\  & & & F & \(-\)0.536 \(e\) & \\ SOF\({}_{2}\)/InN & Figure 3c & 3.077 Å & \(-\)0.483 eV & S & 0.750 \(e\) & \(-\)0.022 \(e\) \\  & & & O & \(-\)0.231 \(e\) & \\  & & & F & \(-\)0.269 \(e\) & \\  & & & F & \(-\)0.272 \(e\) & \\ SO\({}_{2}\)F\({}_{2}\)/InN & Figure 3d & 3.297 Å & \(-\)0.380 eV & S & 0.896 \(e\) & \(-\)0.007 \(e\) \\  & & & O & \(-\)0.218 \(e\) & \\  & & & O & \(-\)0.244 \(e\) & \\  & & & F & \(-\)0.222 \(e\) & \\  & & & F & \(-\)0.219 \(e\) & \\ \hline \end{tabular}
\end{table}
Table 2: Adsorption parameters of NO\({}_{2}\), SOF\({}_{4}\), SOF\({}_{2}\) and SO\({}_{2}\)F\({}_{2}\) on undoped InN monolayer.