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XRD and Molecular Dynamics Insights into Lattice Behavior of Oxide Nanocatalysts: The Case of CeO 2.

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Title: XRD and Molecular Dynamics Insights into Lattice Behavior of Oxide Nanocatalysts: The Case of CeO 2.
Authors: Subbareddy, Sirisha1 (AUTHOR), Malagutti, Marcelo Augusto1,2 (AUTHOR) narges.ataollahi@unitn.it, Nautiyal, Himanshu1,2 (AUTHOR), Ataollahi, Narges1,2 (AUTHOR), Scardi, Paolo1 (AUTHOR) paolo.scardi@unitn.it
Source: Nanomaterials (2079-4991). Mar2026, Vol. 16 Issue 5, p333. 19p.
Subjects: X-ray diffraction, Molecular dynamics, Cerium oxides, Nanoparticles, Surface chemistry, Lattice constants, Lattice dynamics
Abstract: Nanocrystalline CeO2 exhibits size-dependent lattice distortions linked to defect chemistry and surface effects. However, the relationships between the oxidation state, surface interactions, and nanoparticle structure remain unclear in the existing literature, particularly when inferred from conventional nanoparticle diffraction techniques, including powder X-ray diffraction. As a result, the atomistic origin of lattice expansion or contraction with the crystallite size of ceria nanoparticles is still debated. Here, synchrotron X-ray powder diffraction data are analyzed using Rietveld refinement supported by advanced peak profile modeling based on whole powder pattern modeling (WPPM), including thermal diffuse scattering (TDS). The latter provides direct access to information on lattice dynamics. Indeed, we simultaneously determine the size distributions of crystalline domains and their atomic displacements, which are then compared and quantitatively validated with molecular dynamics (MD) simulations. Reactive MD simulations further reveal that vacancy-rich surfaces induce lattice contraction at small particle sizes under vacuum, whereas water adsorption causes surface hydroxylation and lattice expansion. These results explain lattice parameter variations in nanocrystalline ceria through the interplay of surface chemistry and environment. This insight is critical for the correct interpretation of diffraction-derived structural parameters in oxide nanocatalysts used in redox and oxygen storage applications. [ABSTRACT FROM AUTHOR]
Copyright of Nanomaterials (2079-4991) is the property of MDPI and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)
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  Label: Title
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  Data: XRD and Molecular Dynamics Insights into Lattice Behavior of Oxide Nanocatalysts: The Case of CeO 2.
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  Data: <searchLink fieldCode="AR" term="%22Subbareddy%2C+Sirisha%22">Subbareddy, Sirisha</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Malagutti%2C+Marcelo+Augusto%22">Malagutti, Marcelo Augusto</searchLink><relatesTo>1,2</relatesTo> (AUTHOR)<i> narges.ataollahi@unitn.it</i><br /><searchLink fieldCode="AR" term="%22Nautiyal%2C+Himanshu%22">Nautiyal, Himanshu</searchLink><relatesTo>1,2</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Ataollahi%2C+Narges%22">Ataollahi, Narges</searchLink><relatesTo>1,2</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Scardi%2C+Paolo%22">Scardi, Paolo</searchLink><relatesTo>1</relatesTo> (AUTHOR)<i> paolo.scardi@unitn.it</i>
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  Data: <searchLink fieldCode="JN" term="%22Nanomaterials+%282079-4991%29%22">Nanomaterials (2079-4991)</searchLink>. Mar2026, Vol. 16 Issue 5, p333. 19p.
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  Data: <searchLink fieldCode="DE" term="%22X-ray+diffraction%22">X-ray diffraction</searchLink><br /><searchLink fieldCode="DE" term="%22Molecular+dynamics%22">Molecular dynamics</searchLink><br /><searchLink fieldCode="DE" term="%22Cerium+oxides%22">Cerium oxides</searchLink><br /><searchLink fieldCode="DE" term="%22Nanoparticles%22">Nanoparticles</searchLink><br /><searchLink fieldCode="DE" term="%22Surface+chemistry%22">Surface chemistry</searchLink><br /><searchLink fieldCode="DE" term="%22Lattice+constants%22">Lattice constants</searchLink><br /><searchLink fieldCode="DE" term="%22Lattice+dynamics%22">Lattice dynamics</searchLink>
– Name: Abstract
  Label: Abstract
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  Data: Nanocrystalline CeO2 exhibits size-dependent lattice distortions linked to defect chemistry and surface effects. However, the relationships between the oxidation state, surface interactions, and nanoparticle structure remain unclear in the existing literature, particularly when inferred from conventional nanoparticle diffraction techniques, including powder X-ray diffraction. As a result, the atomistic origin of lattice expansion or contraction with the crystallite size of ceria nanoparticles is still debated. Here, synchrotron X-ray powder diffraction data are analyzed using Rietveld refinement supported by advanced peak profile modeling based on whole powder pattern modeling (WPPM), including thermal diffuse scattering (TDS). The latter provides direct access to information on lattice dynamics. Indeed, we simultaneously determine the size distributions of crystalline domains and their atomic displacements, which are then compared and quantitatively validated with molecular dynamics (MD) simulations. Reactive MD simulations further reveal that vacancy-rich surfaces induce lattice contraction at small particle sizes under vacuum, whereas water adsorption causes surface hydroxylation and lattice expansion. These results explain lattice parameter variations in nanocrystalline ceria through the interplay of surface chemistry and environment. This insight is critical for the correct interpretation of diffraction-derived structural parameters in oxide nanocatalysts used in redox and oxygen storage applications. [ABSTRACT FROM AUTHOR]
– Name: AbstractSuppliedCopyright
  Label:
  Group: Ab
  Data: <i>Copyright of Nanomaterials (2079-4991) is the property of MDPI and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.)
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        Value: 10.3390/nano16050333
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        Text: English
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        PageCount: 19
        StartPage: 333
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      – SubjectFull: X-ray diffraction
        Type: general
      – SubjectFull: Molecular dynamics
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      – SubjectFull: Cerium oxides
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      – SubjectFull: Surface chemistry
        Type: general
      – SubjectFull: Lattice constants
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      – SubjectFull: Lattice dynamics
        Type: general
    Titles:
      – TitleFull: XRD and Molecular Dynamics Insights into Lattice Behavior of Oxide Nanocatalysts: The Case of CeO 2.
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            NameFull: Subbareddy, Sirisha
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            NameFull: Malagutti, Marcelo Augusto
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            NameFull: Nautiyal, Himanshu
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            NameFull: Ataollahi, Narges
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              Text: Mar2026
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              Y: 2026
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