An ab initio (DFT PW91) periodic model based on silica sodalite is applied to investigate the structure and
energetics of formation and interconversion of defect centers in zeolites and related microporous materials.
We calculate low energies of formation for a new range of defects including peroxy species which should be
important Lewis and redox centers. The formation of such defects is shown to be facilitated by the presence
of vicinal disilanols and Brønsted acid sites in these materials.
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.