2019
DOI: 10.1002/ejic.201801314
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Role of Nanostructuring on the Properties of Oxide Materials: The Case of Zirconia Nanoparticles

Abstract: In this review we discuss how the geometric structures, the stability, the reactivity, and the magnetic properties of zirconia nanoparticles (NPs) may differ substantially from those of bulk zirconia or of the (101) ZrO 2 surface. Based on extensive density functional calculations, we show that the formation energies of neutral oxygen vacancies are considerably smaller in zirconia NPs than those on the zirconia surface. The presence of low-coordinated sites on the NPs generates defective states in the band gap… Show more

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Cited by 11 publications
(6 citation statements)
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References 63 publications
(169 reference statements)
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“…(Continued) Although ZrO 2 is not traditionally considered to be a reducible metal oxide near physiological conditions (although this point has been called into question in a recent publication and may be significantly dependent on surface character, nanostructuring [85] ), it has been shown to have the ability to interact with peroxide and generate a set of reactive oxygen species, including • OH, O 2− , and O 2 2− , in quantities comparable to those produced by conventional Fenton-type oxides. Without ZrO 2 directly interacting, an electron transfer happens between the H 2 O 2 and HO 2− groups through an outer sphere-type reaction.…”
Section: Enzyme-mimetic Reactivities and Ph-dependent Activity Of Red...mentioning
confidence: 99%
“…(Continued) Although ZrO 2 is not traditionally considered to be a reducible metal oxide near physiological conditions (although this point has been called into question in a recent publication and may be significantly dependent on surface character, nanostructuring [85] ), it has been shown to have the ability to interact with peroxide and generate a set of reactive oxygen species, including • OH, O 2− , and O 2 2− , in quantities comparable to those produced by conventional Fenton-type oxides. Without ZrO 2 directly interacting, an electron transfer happens between the H 2 O 2 and HO 2− groups through an outer sphere-type reaction.…”
Section: Enzyme-mimetic Reactivities and Ph-dependent Activity Of Red...mentioning
confidence: 99%
“…Zirconium oxide (ZrO 2 ) is a kind of metallic oxide nanomaterial used in various applications, such as in electrochemical sensors [40]. However, it has a band gap width of approximately 5.0 eV [41], compared to a band gap of only about 2.57 or 2.74 eV for zirconium molybdate (ZrMo 2 O 8 ). Therefore, ZrMo 2 O 8 exhibits excellent photocatalytic properties [42,43].…”
Section: Introductionmentioning
confidence: 99%
“…Similarly to silica NPs, ZrNPs are subjected to extensive study and functionalization to modify the surface properties of these materials. The surface chemistry on zirconia [10] is not comparable to that of silica in particular due to the decreased chemical stability of the silane bond from Zr−O−Si−R with respect to Si−O−Si−R. In fact, the employment of organosilane chemistry for the functionalization of zirconia provides limited applications [11] .…”
Section: Introductionmentioning
confidence: 99%