The invention discloses a double-atom catalyst
screening method, an iron /
vanadium double-atom catalyst, and a preparation method and application of the iron /
vanadium double-atom catalyst. The
screening method comprises the following steps: S1, taking
adsorption energy and
electron transfer amount as descriptors for evaluating the PMS adsorption and activation capability of a catalyst, carrying out first-step screening on M-MXene loaded with monatomic metals according to a sequence of
adsorption energy from high to low, obtaining M-MXene which is ranked as top n, and screening to obtain n metals M; step S2,
pairing n kinds of metals M in pairs to obtain a diatomic
pairing carrier M1-M2-MXene group; and S3, carrying out differential charge calculation, and screening out the M1-M2-MXene with the highest
electron transfer amount as the diatomic catalyst. The iron /
vanadium diatomic catalyst with the MXene as the substrate prepared by screening can activate PMS, has high and stable removal rate and removal efficiency for
bisphenol A, can completely remove 20 mg / L of BPA within 6 min, and has a maximum
reaction rate constant of 0.98 min <-1 >. The method is simple in screening step, easy to control, high in practicability and suitable for efficient screening of the diatomic catalyst.