The　＂cage＂　like　nitmgenase　active　center　structure　inspired　us　to　design　a　＂roll-to-roll＂　Mo-Fe　bimetal　doped　double　vacancies　graphene　(MoFeS4/GR)　nitrogen　fixation　catalyst.　By　DFT　calculations,　we　studied　the　nitrogen　fixation　activity　of　MoFeS4/GR　and　the　roles　played　by　Mo　and　Fe　in　bimetallic　catalysts.　The　calculation　results　show　that　the　Mo　atom　is　the　real　active　site　in　MoFeS4/GR.　When　the　nitrogen　fixation　reaction　is　carried　out　on　Mo　via　the　enzymatic　mechanism,　the　energy　change　of　the　potential　determining　step　is　0.33　eV,　and　it　has　good　selectivity.　In　addition,　we　believe　that　charge　is　the　main　factor　affecting　the　catalyst＇s　nitrogen　fixation　activity.　The　role　of　Mo　atoms　in　the　catalyst　is　to　provide　electrons,　and　the　role　of　Fe　atoms　is　to　transport　electrons.