Ontology highlight
ABSTRACT:
SUBMITTER: Cao Y
PROVIDER: S-EPMC5522416 | biostudies-literature | 2017 Jul
REPOSITORIES: biostudies-literature
Scientific reports 20170721 1
The polaron introduced by the oxygen vacancy (Vo) dominates many surface adsorption processes and chemical reactions on reduced oxide surfaces. Based on IR spectra and DFT calculations of NO and CO adsorption, we gave two scenarios of polaron-involved molecular adsorption on reduced TiO<sub>2</sub>(110) surfaces. For NO adsorption, the subsurface polaron electron transfers to a Ti:3d-NO:2p hybrid orbital mainly on NO, leading to the large redshifts of vibration frequencies of NO. For CO adsorpti ...[more]