Inorganic Chemistry
Inorganic Chemistry
5 years ago

Extreme Sensitivity of a Topochemical Reaction to Cation Substitution: SrVO2H versus SrV1–xTixO1.5H1.5

Extreme Sensitivity of a Topochemical Reaction to Cation Substitution: SrVO2H versus SrV1–xTixO1.5H1.5
John E. McGrady, Midori Amano Patino, Dihao Zeng, Stephen J. Blundell, Michael A. Hayward
Titanium substitution dramatically changes the outcome of the anion exchange of SrVO3, yielding SrV1−xTiO1.5H1.5 not SrV1−xTiO2H. This dramatic change in reactivity is attributed to an electronic destabilization of SrVO2H on titanium substitution. Density functional theory calculations indicate that the presence of an anion-ordered, tetragonal SrMO2H phase is uniquely associated with a d2 electron count and that titanium substitution leads to an electronic destabilization of SrV1−xTixO2H phases, which, ultimately, drives further reaction of SrV1−xTixO2H to SrV1−xTixO1.5H1.5.

Publisher URL: http://dx.doi.org/10.1021/acs.inorgchem.8b00026

DOI: 10.1021/acs.inorgchem.8b00026

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