[2P01-53] Poster Presentation

[2P01] Photocatalytic Roles of Vacancy Sites on Monoclinic and Tetragonal Zirconium Oxides for CO₂ Reduction

*Ayana Omata¹, Keisuke Hara¹, Kaori Niki¹, Yasuo Izumi¹ (1. Graduate School of Science and Engineering, Chiba University)

The study investigates the photocatalytic roles of vacancy sites on monoclinic and tetragonal Zirconium Oxides (ZrO2) for CO2 reduction. The research used theoretical calculation to explore CO2 reduction mechanisms on ZrO2 catalysts with oxygen vacancies (VO) on monoclinic and tetragonal ZrO2 surfaces. Monoclinic ZrO2 (0 0 1) is photoactive, while tetragonal ZrO2 (1 0 1) is thermally active. This study compares the effects of VO on both. The focus is on specific μ2 oxygen vacancies acting as CO2 adsorption sites and enabling CO2 to CO conversion. Steps towards methanation supported Co nanoparticles (Co–ZrO2) are discussed. Methodology involves spin-polarized periodic DFT calculations using VASP. Monoclinic and tetragonal ZrO2 surfaces was modeled with removing a top-layer O atom. The presentation will discuss on the reaction pathway to CO2 to CO on ZrO2 photocatalyst CO to methane, ethene and propene conversions on Co-ZrO2. The references list important prior work on the topic.