The present superoxo_complexes.tar.gz file contains the optimized structures of the end_on and side_on oxygen complexes on TM@4N-Gr at the PBE or PBE+U level of theory.
Supplementary files for article "Stabilization of hBN/SiC heterostructures with vacancies and transition-metal atoms" When two-dimensional atomic layers of different materials are brought into
The reducibility of metal oxides, when they serve as the catalyst support or are the active sites themselves, plays an important role in heterogeneous catalytic reactions. Here we present an integrate
Atomic dispersion of metal species has attracted attention as a unique phenomenon that affects adsorption properties and catalytic activities and that can be used to design so-called single atom mater
