Cesium desorption mechanism in Cs0.33WO3 by first-principles molecular dynamics calculations

Satoshi Yoshio, Kenji Adachi, Momoji Kubo

Research output: Contribution to journalArticlepeer-review

4 Citations (Scopus)


Cesium-doped tungsten bronze, CsxWO3 (CWO), has the property of absorbing near-infrared (NIR) light and transmitting visible light and is used as an NIR shielding material for window glasses. However, the NIR shielding ability of CWO deteriorates with color bleaching in a higherature and high-humidity environment, thus limiting its applications. Decolorization is induced by the desorption of Cs in the presence of H2O. This reaction was investigated based on first-principles molecular dynamics calculations and the potential-pH diagram. The results clarified the mechanism of the Cs desorption reaction from a microscopic viewpoint. Furthermore, a countermeasure to suppress the Cs desorption, which employs the steric hindrance effect of cation substitutions with large ions on the surface, was proposed.

Original languageEnglish
Article number073101
JournalJournal of Applied Physics
Issue number7
Publication statusPublished - 2019 Aug 21

ASJC Scopus subject areas

  • Physics and Astronomy(all)


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