Ontology highlight
ABSTRACT:
SUBMITTER: Kim S
PROVIDER: S-EPMC6160415 | biostudies-literature | 2018 Sep
REPOSITORIES: biostudies-literature
Kim Sangtae S Gwon Hyo Jin HJ Paek Sung Wook SW Kim Seong Keun SK Choi Ji-Won JW Kim Jin-Sang JS Choi Jung-Hae JH Kang Chong-Yun CY Baek Seung-Hyub SH
Scientific reports 20180927 1
Despite the wide applicability of oxynitrides from photocatalysis to refractory coatings, our understanding of the materials has been limited in terms of their thermodynamics. The configurational entropy via randomly mixed O/N or via cation vacancies are known to stabilize oxynitrides, despite the positive formation enthalpies. Here, using tin oxynitrides as a model system, we show by ab initio computations that oxynitrides in seemingly charge-unbalanced composition stabilize by forming pernitri ...[more]