Adsorption of Nitrate and Bicarbonate on Fe-(Hydr)oxide
作者： Nancy Y. Acelas , Cacier Hadad , Albeiro Restrepo , César Ibarguen , Elizabeth Flórez
DOI: 10.1021/ACS.INORGCHEM.7B00513
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摘要: In this work, we used density functional theory calculations to study the resulting complexes of adsorption and inner- outer-sphere adsorption-like bicarbonate nitrate over Fe-(hydr)oxide surfaces using acidic, neutral, basic simulated pH conditions. High-spin states that follow 5N + 1 (N is number Fe atoms, each having five unpaired electrons) rule are preferred. Monodentate mononuclear (MM1) surface shown lead most favorable thermodynamic for both with −63.91 −28.25 kJ/mol, respectively, under neutral Our results suggest four types regular charged-assisted hydrogen bonds involved in process; all them can be classified as closed-shell (long-range or ionic). The formal charges induce unusually short strong bonds. ability high multiplicity clusters adsorb oxyanions solvated environments arises from orbital interactions: 4s virtu...
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