Regression model for stabilization energies associated with anion ordering in perovskite-type oxynitrides
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Energy Chemistry"
DOI: 10.1016/j.jechem.2019.01.012
Abstract: Abstract Certain perovskite-type oxynitrides have bandgaps suitable for renewable hydrogen production via photocatalytic and photoelectrochemical water splitting under visible light. Understanding the ordering of oxide and nitride anions in these materials is important because this… read more here.
Keywords: machine learning; type oxynitrides; anion ordering; perovskite type ... See more keywords
Anion Ordering in CaTaO2N: Structural Impact on the Photocatalytic Activity. Insights from First-Principles
Sign Up to like & getrecommendations! Published in 2017 at "Chemistry of Materials"
DOI: 10.1021/acs.chemmater.6b03366
Abstract: In view of its use in photocatalysis, we have here investigated several anion ordering models—systems with the same chemical composition but different anionic arrangements—of CaTaO2N and compared their chemical and physical features. We have found… read more here.
Keywords: impact photocatalytic; valence band; anion orderings; anion ordering ... See more keywords