Gupta, Suchitra Tomar, Shalini Choi, Joon Hwan Jeong, Hojin Lee, Seung-Cheol Bhattacharjee, Satadeep 2024-04-11T02:00:23Z 2024-04-11T02:00:23Z 2024-04-11 2024-04 1932-7447 https://pubs.kist.re.kr/handle/201004/149616 This study investigates the catalytic degradation of ground-level ozone on low-index stoichiometric and reduced CeO2 surfaces using first-principles calculations. The presence of oxygen vacancies on the surface enhances the interaction between ozone and the catalyst by serving as active sites for adsorption and decomposition. Our results suggest that the {111} surface has superior ozone decomposition performance due to unstable oxygen species resulting from reactions with catalysts. However, when water is present, it competes with ozone molecules for these active sites, resulting a reduced catalytic activity or water poisoning. A possible solution could be heat treatment that reduces the vacancy concentration, thereby increasing the available adsorption sites for ozone molecules while minimizing competitive adsorption by water molecules. These results suggest that controlling moisture content during operation is crucial for the efficient use of CeO2-based catalysts in industrial applications to reduce ground-level ozone pollution. English American Chemical Society Controlling Moisture for Enhanced Ozone Decomposition: A Study of Water Effects on CeO2 Surfaces and Catalytic Activity Article 10.1021/acs.jpcc.3c08423 1 The Journal of Physical Chemistry C, v.128, no.14, pp.5889 - 5899 The Journal of Physical Chemistry C 128 14 5889 5899 N scie scopus 001194451600001 2-s2.0-85189244142 Chemistry, Physical Nanoscience & Nanotechnology Materials Science, Multidisciplinary Chemistry Science & Technology - Other Topics Materials Science Article DENSITY-FUNCTIONAL THEORY LOW-INDEX SURFACES ELECTRONIC-STRUCTURE HYDROXYL-GROUPS OXIDE (OH)-O-CENTER-DOT NANOPARTICLES STABILITY MECHANISM OZONATION