Abstract: This is an article in the field of mineral processing engineering. The adsorption kinetics of sodium oleate (SODI), sodium dodecyl sulfonate (SDS) and benzohydroxamic acid (BHA) on the surface of wulfenite were taken as the research subject.Firstly, flotation tests of pure wulfenite were conducted to study the effects of pH value and collectortype on wulfenite flotation behavior, then, the frontier orbital theory analysis and molecular dynamics simulation on adsorption behavior of these three collectors was studied by using Dmol3 module and Forcite module in Materials Studio respectively. The flotation tests resultsindicate that SODI and SDS show better collecting property than BHAin their respectiveappropriate pH range. Computational simulation study results also shows that thesethreecollectors all have strong adsorption on wulfenite 112 surface, and the molybdenumatomsonthe surface show stronger adsorption activity than other atoms due to the breakage of theoriginal Mo-O bonds, and together with the single bond oxygen atoms in polar group of collectors, arethe active particles of the adsorption process. According to the effective mass and the adsorptioninteraction energy, the adsorption ability of these there collectors could be listed as follows:SODI>SDS>BHA, which are consistent with the flotation tests.