## 3 Results and Discussion
### Adsorption of Single Molecule, Double Molecules on Pt-Graphene
#### 3.2.1 Analysis of Adsorption Structures and Electronic Properties
\begin{table}
\begin{tabular}{c c c c c c c} \hline
**System** & **E\({}_{abs}\) (eV)** & **O\({}_{T1}\) (eV)** & **O\({}_{T2}\) (eV)** & **D\({}_{1}\) (Å)** & **D\({}_{2}\) (Å)** & **Band Length (Å)** \\ \hline SO\({}_{2}\) & \(-\)1.358 & \(-\)0.412 & 2.261 & 1.881 (O\({}_{1}\)-S), 1.82 (O\({}_{2}\)-S) \\ \hline SOF\({}_{2}\) & \(-\)1.254 & \(-\)0.679 & 2.012 & 2.966 (S-F), 1.688 (S-F), 1.550 (O-S) \\ \hline SO\({}_{2}\)F\({}_{2}\) & \(-\)2.429 & \(-\)0.981 & 2.029 & 3.434 (S-F), 1.727 (S-F), 1.542 (O\({}_{2}\)-S), 1.542 (O\({}_{1}\)-S) \\ \hline SO\({}_{2}\) & \(-\)2.223 & \(-\)0.665 & 2.303 (P-O(Frontal SO\({}_{2}\))) & 2.256 (P-O(Second SO\({}_{2}\))) & 1.498 (O\({}_{1}\)-S), 1.561 (O\({}_{2}\)-S), 1.568 (O\({}_{2}\)-S), 1.561 (O\({}_{2}\)-S) \\ \hline SOF\({}_{2}\) & \(-\)0.934 & \(-\)0.622 & 2.008 (P-F(BHF SOF\({}_{2}\))) & 3.806 (P-F(Left SOF\({}_{2}\))) & 1.675 (S-F), 1.467 (O-S), 1.467 (O-S), 1.468 (O-S) \\ \hline SO\({}_{2}\)F\({}_{2}\) & \(-\)2.159 & \(-\)1.088 & 2.009 (P-F(Left SOF\({}_{2}\))) & 3.422 (P-F(right SOF\({}_{2}\))) & 2.343 (P-F), 1.334 (S-F), 1.491 (O-S), 1.441 (O\({}_{2}\)-S), 1.445 (O\({}_{2}\)-S) \\ \hline SO\({}_{2}\)\(\delta\)SOF\({}_{2}\) & \(-\)1.431 & \(-\)0.321 (SO\({}_{2}\)) & 0.127 (SOF\({}_{2}\)) & 2.246 (P-O(SOF\({}_{2}\))) & 2.486 (P-S(SOF\({}_{2}\))) & 1.501 (O\({}_{2}\)-S), 1.589 (O\({}_{2}\)-S) \\ \hline SO\({}_{2}\)\(\delta\)SOF\({}_{2}\) & \(-\)2.198 & \(-\)0.039 (SO\({}_{2}\)) & \(-\)0.544 (SO\({}_{2}\)F\({}_{2}\)) & 3.983 (P-F(SO\({}_{2}\))) & 2.011 (P-FSO\({}_{2}\)F\({}_{2}\)) & 2.975 (S-F), 1.763 (S-F), 1.586 (O\({}_{2}\)-S), 1.483 (O\({}_{1}\)-S) \\ \hline SOF\({}_{2}\)\(\delta\)SOF\({}_{2}\) & \(-\)2.306 & \(-\)0.047 (SOF\({}_{2}\)) & \(-\)0.994 (SO\({}_{2}\)F\({}_{2}\)) & 4.143 (P-FSOF\({}_{2}\)) & 2.031 (P-FSO\({}_{2}\)F\({}_{2}\)) & 1.662 (S-F), 1.688 (S-F), 1.465 (O-S) \\ \hline \end{tabular}
\end{table} 
Table 1: Adsorption energy (\(E_{abs}\)), charge transfer (\(Q_{T}\)) and binding distance (\(D\)) from adsorbed gas molecules to Pt-graphene. In Table 1 and Table S5 and Figure 5a-c are the adsorption parameters and adsorption structures of Pt-graphene adsorbed double hetero-gas molecules. When the mixed gas SO\({}_{2}\) and SOF\({}_{2}\) is adsorbed on Pt-graphene, the S-O bond length in the SO\({}_{2}\) gas molecule is extended from 1.480 A to 1.501 A (O\({}_{1}\)-S) and 1.589 A (O\({}_{2}\)-S), respectively. Similar to the adsorption of single and double SO\({}_{2}\) processes in Figures 3a and 4a, the interaction of Pt-doped graphene with SO\({}_{2}\) gas molecules may form a new Pt-O bond that leads to the stretching of the S-O. However, the molecular structure of SOF\({}_{2}\) did not change, and the adsorption distance was 2.486 A. Conversely, for the adsorption of SO\({}_{2}\) and SO\({}_{2}\)F\({}_{2}\) mixed gas on Pt-graphene in Figure 5b, the molecular structure of SO\({}_{2}\) gas is unchanged, the S atom is close to the Pt metal atom, the adsorption distance is 3.983 A, and the S-F bond length of SO\({}_{2}\)F\({}_{2}\) was extended to 2.975 A. Therefore, SO\({}_{2}\)F\({}_{2}\) gas molecules breaks into a F atom and a SO\({}_{2}\)F piece adsorbed on the Pt-graphene surface. In the case of adsorbing SOF\({}_{2}\) and SO\({}_{2}\)F\({}_{2}\) in Figure 5c, a F atom is decomposed and adsorbed on the Pt atom. The SOF\({}_{2}\) molecule is far from Pt-graphene and is 4.143 A away from the surface. The adsorption energies of the three mixed gases, SO\({}_{2}\) and SOF\({}_{2}\), SO\({}_{2}\) and SO\({}_{2}\)F\({}_{2}\) and SOF\({}_{2}\) and SOF\({}_{2}\)F\({}_{2}\) are \(-\)1.431 eV, \(-\)2.198 eV and \(-\)2.306 eV. The charge transfer amount \(Q_{T}\) of SO\({}_{2}\) and SO\({}_{2}\)F\({}_{2}\) and SOF\({}_{2}\) and SO\({}_{2}\)F\({}_{2}\) with Pt-doped graphene surface is \(-\)0.039 \(e\), \(-\)0.544 \(e\) and \(-\)0.047 \(e\), \(-\)0.994 \(e\) for every gas molecule.