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

Satoshi Yoshio, Kenji Adachi, Momoji Kubo

研究成果: Article査読

3 被引用数 (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.

ジャーナルJournal of Applied Physics
出版ステータスPublished - 2019 8 21

ASJC Scopus subject areas

  • 物理学および天文学(全般)


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