Abstract
DFT study on O2 adsorption on a nanocrystalline titania is presented for the first time. The dioxide’s nanoparticle is modeled via the nanocluster Ti8O16. According to the calculations, O2 physisorbs on the nanocluster Ti8O16 in S0 and T0 states and chemisorbs on the nanocluster in S1 state. The computed adsorption enthalpies, O2 vibrational frequencies, and O2−g-tensor agree well with available data. In contrast to the axial O2 orientation on a surface of titania with oxygen vacancies, in the chemisorption complex O2 is oriented laterally. We explain this by the sterical hindrance of the Ti3+ centers in the former case.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
