As　the　water　to　be　an　important　precursor　mater　in　atomic　layer　deposition　(ALD)　of　preparation　of　HfO2　thin　film,　water-gas　shift　(WGS)　reaction　and　heterogeneous　catalysis,　surface　hydroxyl　groups　played　a　vital　role　as　the　reactive　species　that　remain　on　the　surface.　First-principle　calculation　based　on　density　functional　(DFT)　approach　and　generalized　gradient　approximation　(GGA)　have　been　utilized　to　investigate　the　molecular　and　dissociative　adsorption　of　water　molecule　on　the　stoichiometric　cubic　HfO2　(1　1　0)　surface　with　different　sites　at　different　coverages.　The　calculation　employed　slab　geometry　and　periodic　boundary　condition　with　partial　relaxation　of　atom　position.　Adsorption　geometries,　Mulliken　population　charges　and　density　of　states　for　HfO2-H2O,　HfO2-OH,　HfO2-O　and　HfO2-H　at　the　coverage　of　0.5　ML　were　also　calculated.　It　was　found　that　the　adsorption　energies　varied　a　little　as　coverages　increased,　and　the　most　favorable　configuration　of　H2O　on　HfO2　surface　was　corresponding　to　the　coordination　of　H2O　via　its　oxygen　with　the　surface　(surface　Hf　atom).　It　was　also　confirmed　that　the　coordination　interaction　and　hydrogen　bonding　were　the　main　contributions　in　dissociative　adsorption　process.　For　both　molecular　and　dissociative　adsorption,　it　has　been　elucidated　that　the　surface　hafnium　played　a　key　role　as　the　active　site.　For　dissociation　reaction　H2O　(ads)　-＞　H　(ads)　+　OH　(ads),　the　barrier　energy　calculated　to　be　17.3　kJ/mol,　whereas,　the　second　step　dehydrogenation　reaction　OH　(ads)　+　H　(ads)　-＞　O　(ads)　+　2H　(ads),　hardly　occurred　on　this　surface　because　of　the　high　barrier　energy　208.3　kJ/mol.　(C)　2012　Elsevier　B.　V.　All　rights　reserved.