Understanding and controlling the formation of surface anion vacancies for catalytic applications
Shinya Mine, Takashi Toyao, Yoyo Hinuma, Ken‐ichi Shimizu
Abstract
Systematic computational efforts aimed at calculating surface anion vacancy formation energies as important descriptors of catalytic performance are summarized.
Topics & Concepts
CatalysisVacancy defectIonSurface (topology)Chemical physicsMaterials scienceComputational chemistryNanotechnologyCombinatorial chemistryChemistryCrystallographyOrganic chemistryMathematicsGeometryMachine Learning in Materials ScienceCatalytic Processes in Materials ScienceRadioactive element chemistry and processing