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