Density Functional Theory Study on the Influence of Cation and Anion Elements Doping on the Surface of Ti3C2 on the Adsorption Performance of Formaldehyde

Based on the generalized gradient approximation of density functional theory, the geometric structure and electronic properties of the intrinsic Ti3C2 and Cu-, Pt-, Co-, Si-, F-, Cl- or Br-doped Ti3C2 are optimized, and the adsorption process of HCHO on the surface of the intrinsic Ti3C2 and doped Ti3C2 is calculated. The effects of adsorption energy, stability, DOS and doping on bond length were discussed. The results show that the adsorption energy of the intrinsic Ti3C2 crystal plane at the top site is the strongest, at -7.58 eV. The optimal adsorption sites of HCHO on various doping systems are Cu-Top, Pt-Top, Co-Top, Si-Hollow, Cl-Hollow, F-Bridge and Br-Hollow, respectively. Among the doped elements, anion (F, Cl, Br) doping at each adsorption site generally reduces the formaldehyde adsorption activity of the substrate; cationic doping (Cu, Pt, Co, Si) enhances the adsorption activity of the substrate for formaldehyde at most of the adsorption sites, indicating that the modification effect of anions on Ti3C2 is not as good as that of cations. The adsorption capacity of Si-doped Ti3C2 for formaldehyde was significantly improved. Compared with the intrinsic Ti3C2 crystal plane at the same adsorption site, the adsorption activity of HCHO was improved, and the highest adsorption energy was -8.09 eV.

Automated summary

This study optimized the geometric structure and electronic properties of intrinsic Ti3C2 and Cu-, Pt-, Co-, Si-, F-, Cl-, or Br-doped Ti3C2 based on the generalized gradient approximation of density functional theory, and calculated the adsorption process of HCHO on the surface of these materials. The results showed that cationic doping enhanced the adsorption activity of the substrate for formaldehyde, while anionic doping generally reduced the formaldehyde adsorption activity. Si-doping significantly improved the adsorption capacity of Ti3C2 for formaldehyde.