Density functional study of adsorptions of CO2, NO2 and SO2 molecules on Zn(0002) surfaces

Nugraha; A G Saputro; M K Agusta; B Yuliarto; H K Dipojono; R Maezono

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Density functional study of adsorptions of CO2, NO2 and SO2 molecules on Zn(0002) surfaces

机译：Zn（0002）表面吸附CO2，NO2和SO2分子的密度泛函研究

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WereportonatheoreticalstudyofadsorptionsofCO2,NO2andSO2moleculesonZnO(0002)surfacesusingdensityfunctionaltheory-based(DFT-based)calculations.TheseadsorptionsaredoneonperfectanddefectiveZnO(0002)surfaces.WefindthatallofthesemoleculesarechemicallyadsorbedontheperfectZnO(0002)surface.InthepresenceofZnvacancy,wefindthatthesurfaceisonlyactivetowardSO2molecule.OnthehydroxylatedZnO(0002)surfaces,CO2andSO2moleculescanreactwiththepreadsorbedOHmoleculetoformvariousadsorbatessuchas:carboxyl(COOH),bicarbonate(CO3H),sulfonylhydroxide(SO3H),SO3andwater.However,NO2moleculecannotreactwiththepre-adsorbedOHmoleculeandonlyphysicallyadsorbedonthesurface...

机译：WereportonatheoreticalstudyofadsorptionsofCO2，NO2andSO2moleculesonZnO（0002）基于surfacesusingdensityfunctionaltheory-（基于DFT-）calculations.TheseadsorptionsaredoneonperfectanddefectiveZnO（0002）surfaces.WefindthatallofthesemoleculesarechemicallyadsorbedontheperfectZnO（0002）surface.InthepresenceofZnvacancy，wefindthatthesurfaceisonlyactivetowardSO2molecule.OnthehydroxylatedZnO（0002）面，CO2andSO2moleculescanreactwiththepreadsorbedOHmoleculetoformvariousadsorbatessuchas：羧基（COOH），碳酸氢盐（CO3H），但是，NO2分子不能与预吸附的OH分子反应，只能物理吸附在表面上。

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《Journal of Physics: Conference Series》 |2016年第1期|共页
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Nugraha; A G Saputro; M K Agusta; B Yuliarto; H K Dipojono; R Maezono;
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Density functional study of adsorptions of CO2, NO2 and SO2 molecules on Zn(0002) surfaces

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