The　hydrogenation　of　carbon　dioxide　(CO2)　to　methanol　on　(ZrO2)3/Cu(1　1　0)　interface　has　been　investigated　by　periodic　density　functional　theory　(DFT)　calculations.　With　regard　to　the　adsorption　of　all　the　species　involved　in　methanol　synthesis,　the　species　prefer　to　adsorb　on　the　interface　between　Cu(1　1　0)　surface　and　(ZrO2)3　cluster　and　through　C-Cu　and　O-Zr　bonds.　The　adsorption　energies　of　unsaturated　species　are　increased　on　(ZrO2)3/Cu(1　1　0)　interface　compared　to　that　on　Cu(1　1　0)　surface.　Formate　(HCOO),　hydrocarboxy　(COOH)　and　reverse　water　gas　shift　(RWGS)　pathways　in　the　reaction　network　of　CO2+3H2→CH3OH+H2O　were　considered.　In　HCOO　pathway,　the　binding　CO2*　primarily　hydrogenates　to　bi-HCOO*,　which　hydrogenates　subsequently　to　HCOOH*,　H2COOH*,　H2CO*,　H3CO*　and　CH3OH*.　The　formation　of　H2CO*　and　OH*　through　H2COOH*　decomposition　has　the　highest　reaction　barrier　of　1.39　eV,　which　is　lower　than　the　rate-limiting　step　of　cis-COOH*　dissociation　with　an　activation　barrier　of　1.46　eV　in　RWGS　pathway.　COOH*　is　facile　to　go　through　HCOOH*　intermediate　comparing　with　the　formation　of　t,t-COHOH*　in　COOH　pathway,　indicating　that　CH3OH　is　mainly　produced　via　HCOOH　channel　in　the　reaction　scheme　on　ZrO2/Cu(1　1　0)　interface.　The　formation　of　byproducts　such　as　HCOOH,　H2CO　and　CO　is　significantly　inhibited　over　(ZrO2)3/Cu(1　1　0)　interface,　showing　a　high　selectivity　for　producing　CH3OH.　These　results　demonstrated　that　(ZrO2)3/Cu(1　1　0)　is　a　potential　candidate　catalyst　for　methanol　production　via　CO2　hydrogenation.　©　2020