AI Article Synopsis
- The study highlights the discovery of short-range structural distortions in PbWO's PbO polyhedra and WO tetrahedra, attributed to the effects of lead's lone pair electrons, which were not seen in similar materials like CaWO.
- Despite being undetectable through common methods like Rietveld analysis and X-ray PDF, these distortions were identified using neutron PDF, underscoring its significance in material studies.
- The findings challenge existing views on structure-functionality relationships in scheelite-type photocatalytic materials, suggesting that local distortions should be considered for optimizing their performance in applications.
Article Abstract
Pair distribution function (PDF) analysis of the scheelite-type material PbWO reveals previously unidentified short-range structural distortions in the PbO polyhedra and WO tetrahedra not observed in the similarly structured CaWO. These local distortions are a result of the structural influence of the Pb 6s lone pair electrons. These are not evident from the Rietveld analysis of synchrotron X-ray or neutron powder diffraction data, nor do they strongly influence the X-ray PDF (XPDF). This illustrates the importance of neutron PDF (NPDF) in the study of such materials. First-principles density function theory (DFT) calculations show that the Pb 6s electrons are hybridized with the O 2p electrons near the Fermi level. The presence of local-scale distortions has previously been neglected in studies of structure-functionality relationships in PbWO and other scheelite-structured photocatalytic materials, including BiVO, and this observation opens new avenues for their optimization.
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| http://dx.doi.org/10.1021/acs.inorgchem.4c00866 | DOI Listing |
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