Hydrated metal-oxide versus dihydroxide structures of [MO2H2]+ cations with MFe, Co, and Ni
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Add time:09/08/2019 Source:sciencedirect.com
The formal metal(III) cations [CoO2H2]+ and [NiO2H2]+ can be generated by electrospray ionization of aqueous solutions of the corresponding metal(II) nitrates. In contrast to MFe, the fragmentations of [CoO2H2]+ and [NiO2H2]+ imply that the hydrated metal-oxide cations, (H2O)MO+, are more favorable compared to the dihydroxo isomers M(OH)2+ than for MFe. The experimental data are corroborated by density functional calculations of the [MO2H2]+ surfaces for MFe–Ni, which predict Fe(OH)2+ to be more stable than (H2O)FeO+, whereas the opposite applies for MNi and both isomers are energetically close for MCo.
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