Quantitative　structure-property　relationship　(QSPR)　model　has　demonstrated　that　CO2/N-2　adsorptive　selectivity　of　MOFs　is　dependent　on　Delta　Q(st)(0)/phi　(Delta　Q(st)(0)　is　the　difference　of　the　isosteric　heat　of　adsorption　between　the　two　gases　and　9　is　the　porosity　of　the　MOF).　Under　the　guidance　of　this　model,　three　functionalized　MOFs　were　designed　by　introducing　double-NO2,-NH2,　or　-SO3H　groups　into　each　ligand　of　a　platform　MOF,　[Zr6O4(OH)(8)(NDC)(6)](n)　(Zr-NDC,　NDC2-　=　naphthalene-2,6-dicarboxylate).　Molecular　simulations　were　firstly　applied　to　predict　the　gas　adsorption　properties　of　these　materials,　which　show　that　CO2　adsorption　and　separation　capability　can　be　greatly　improved　through　incorporating　these　functional　groups.　Two　analogues,　[Zr-6(O)(4)(OH)(8)(NDC-2NO(2))(6)](n)　(Zr-NDC-2NO(2))　and　[Zr-6(O)(4)(OH)(8)(NDC-2SO(3)H)(6)](n)　(Zr-NDC-2SO(3)H)　were　then　synthesized　by　using　ligands　4,8-dinitronaphthalene-2,6-dicarboxylic　acid　(H2NDC-2NO(2))　and　4,8-disulfonaphthalene-2,6-dicarboxylatlic　acid　(H2NDC-2SO(3)H),　and　checked　experimentally　for　their　CO2　capture　abilities.　Compared　with　Zr-NDC,　Zr-NDC-2NO(2)　and　Zr-NDC-2SO(3)H　exhibit　obviously　enhanced　CO2　adsorption　capacity　and　separation　selectivity　over　N-2,　notwithstanding　their　pore　sizes　are　reduced　because　of　adding　functional　groups.　Particularly,　grafting　two　-SO3H　groups　in　each　ligand　has　led　to　a　double　gravimetric　and　triple　volumetric　increase　of　CO2　adsorption　capacity　and　a　very　high　CO2/N-2　separation　selectivity　in　Zr-NDC-2SO(3)H.　Usually,　the　more　functional　groups　in　pores　of　a　MOF　are,　the　better　their　efficiency　is.　In　these　functionalized　MOFs,　the　density　of　the　functional　groups　is　quite　high,　thus　a　huge　impact　on　the　gas　adsorption　property　was　achieved.　These　results　also　suggest　that　the　QSPR　model　is　a　useful　tool　in　designing　MOFs　with　high　performances　for　CO2　capture.　(C)　2016　Elsevier　B.V.　All　rights　reserved.