ArticleJournal of molecular modeling2026
Accurate prediction of UV absorption in zirconia-alumina mixed oxide (ZrAl
Article in Journal of molecular modeling, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
contextZirconia is a technologically relevant material widely employed in catalysis owing to its thermal stability, acid-base surface properties, and optical response, enabling applications both as a solid acid catalyst and as a photocatalytic material. Even so, the relatively low specific surface area of bulk zirconia may limit its catalytic performance, making supported systems and mixed oxides attractive alternatives for enhancing dispersion and surface accessibility. Among these, zirconia-alumina mixed oxides have attracted significant attention because of the strong interfacial interactions established between both phases, which may involve a migration of Zr
methodsThe geometry of the mixed oxide was optimized with and without constraint at the DFT/PBE level with periodic boundary conditions, a plane-wave basis set for valence electrons, and projected augmented waves (PAW) to treat core electrons. Excited-state optical properties were evaluated by solving the Bethe-Salpeter equation (BSE) on top of GW quasiparticle energies, allowing an accurate description of electron-hole interactions and optical transitions. All calculations were done in VASP software.
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