The invention discloses a
spinel ferrite photocatalytic material
screening method based on synergic regulation and control of reversal degrees and A-site cations. The method comprises the following steps: firstly, constructing AFe2O4 type
spinel ferrite structure models of different A-site cations and [AxFe1-x] [Fe2-yAy] O4 type
spinel ferrite structure models of different reversal degrees; then, the formation energy and
phonon spectrum of each model are calculated by adopting a
first principle, and unstable models are removed; the
electron energy band structure, the carrier effective
mass and the
light absorption coefficient of the reserved thermodynamically and dynamically stable model are further calculated with high precision, and the model meeting the requirements of the ideal photocatalytic material
electron structure and the
light absorption coefficient is reserved; and then calculating the carrier mobility based on a deformation potential theory, calculating the service life of the optical excitation carrier by using a non-adiabatic
molecular dynamics method, and preferably selecting a model with high mobility and long service life of the carrier as a potential photocatalytic material.