Abstract
Using density functional theory calculations, we show how CO2 adsorption on perfect and reduced anatase TiO2 (101) surfaces can be substantially modified by the presence of surface Ag and Pt octamer clusters. We find that adsorption is affected even at sites where the adsorbate is not in direct contact with the octamer, which we attribute to charge donation to CO2 from the Ag/Pt-modified surface, as well as an electrostatic competition between attractive (Ti–O) and repulsive (Ti–C) interactions. In addition, TiO2-supported Pt octamers offer key advantages that could be leveraged for CO2 photoreduction, including providing additional stable adsorption sites for bent CO2 species and facilitating charge transfer to aid in CO2– anion formation. Electronic structure analysis suggests these factors arise primarily from the hybridization of the bonding molecular orbitals of CO2 with d orbitals of the Pt atoms. Our results show that, for adsorption on TiO2-supported Pt octamers, the O–C–O bending and C–O asymmetr...
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.
