Au　and　Zr　are　uniformly　loaded　on　the　surface　of　TS-1　by　coprecipitation　method　to　obtain　atomically　dispersed　Au-Zr　binary　clusters.　The　interaction　between　Au　clusters,　Zr　and　TS-1　is　analyzed　by　Independent　Gradient　Model　based　on　Hirshfeld　partition　(IGMH),　adsorption　energy　of　Au　cluster,　Mayer　bond　order.　It　is　found　that　the　existence　of　Zr　is　conducive　to　the　stability　of　nano　Au　on　TS-1　surface.　The　catalyst　is　applied　to　the　gas　phase　epoxidation　of　C3H6　to　obtain　14.06　%　initial　conversion,　93.93　%　initial　selectivity　and　479.52　gPO·kgcat-1·h-1　initial　productivity.　It　shows　good　stability　in　the　continuous　test　for　more　than　50　h.　Density　functional　theory　(DFT)　is　used　to　calculate　the　possible　catalytic　reaction　mechanism　on　the　surface　of　atomically　dispersed　Au　clusters.　The　whole　process　from　C3H6　epoxidation　reaction　to　catalyst　regeneration　is　completely　described.　In　the　analysis　of　H2O　desorption,　the　concept　of　“relay　desorption”　is　proposed.　Combined　with　charge　and　surface　electrostatic　potential　analysis,　the　different　attack　directions　of　C3H6　on　the　catalyst　surface　are　discussed　in　detail.　This　will　provide　guidance　and　help　for　the　synthesis　and　catalytic　application　of　nano　Au　catalysts.　©　2023　Elsevier　B.V.