Metal　Palladium　species　are　efficiently　used　to　degrade　volatile　organic　compounds　(VOCs).　In　this　paper,　the　adsorption　properties　of　toluene　on　Pd(111)　and　PdO(101)　surfaces　were　theoretically　studied　using　the　first　principle　calculation.　Adsorption　energy,　charge　density,　density　of　states　and　electron　density　difference　were　chosen　as　characteristics　and　were　calculated　to　evaluate　the　adsorption　capacity　of　toluene　on　Pd(111)　and　PdO　(101)　surfaces.　The　results　showed　that　the　interaction　of　toluene　on　the　Pd(111)　surface　was　stronger　than　on　the　PdO(101)　surface.　The　dissociation　pathway　of　toluene　after　adsorption　was　also　determined;　the　results　showed　that　the　formation　of　benzyl　radical　through　the　reaction　with　a　hydroxyl　group　on　the　Pd(111)　and　PdO　(101)　surfaces　was　investigated　using　density　functional　theory　calculations.　Compared　with　PdO(101)　(0.63　eV),　the　dissociation　of　toluene　on　Pd(111)　(0.19　eV)　has　a　lower　energy　barrier,　which　indicated　that　the　reaction　between　toluene　and　Pd(111)　was　easier　to　occur.　Therefore,　it　provides　the　basis　for　the　preparation　of　highperformance　catalysts　and　the　calculation　of　catalytic　oxidation　reaction　paths　in　the　future.