The Kitchin Research Group

@article{xu-2015-tunin-oxide,
  author =       "Xu, Zhongnan and Kitchin, John R",
  title =        {Tuning Oxide Activity Through Modification of the Crystal and
                  Electronic Structure: From Strain To Potential Polymorphs},
  journal =      "Phys. Chem. Chem. Phys.",
  year =         2015,
  doi =          "10.1039/C5CP04840K",
  url =          "https://doi.org/10.1039/C5CP04840K",
  publisher =    "The Royal Society of Chemistry",
  abstract =     "Discovering new materials with tailored chemical properties is
                  vital for advancing key technologies in catalysis and energy
                  conversion. One strategy is the modification of a material{'}s
                  crystal structure{,} and new methods allow for the synthesis
                  and stabilization of potential materials in a range of crystal
                  polymorph structures. We assess the potential reactivity of
                  four metastable oxide polymorphs of MO2 (M=Ru{,} Rh{,} Pt{,}
                  Ir) transition metal oxides. In spite of the similar local
                  geometry and coordination between atoms in the metastable
                  polymorphic and stable rutile structure{,} we find that
                  polymorph reactivities cannot be explained by strain alone and
                  offer tunable reactivity and increased stability.
                  Atom-projected density of states reveals that the unique
                  reactivity of polymorphs are caused by a redistribution of
                  energy levels of the t2g-states. This structure-activity
                  relationship is induced by slight distortions to the M-O bonds
                  in polymorphic structures and is unattainable by strain. We
                  predict columbite IrO2 to be more active than rutile IrO2 for
                  oxygen evolution",
}