控制水分以增强臭氧分解：水对CeO$_2$表面及催化活性的影响研究
Controlling Moisture for Enhanced Ozone Decomposition: A Study of Water Effects on CeO$_2$ Surfaces and Catalytic Activity
AI总结：
本研究通过第一性原理计算发现，CeO$_2$表面氧空位促进臭氧分解，但水会竞争活性位点导致中毒，建议通过热处理降低空位浓度并控制水分以提升催化效率。
摘要：
本研究利用第一性原理计算，探讨了地面臭氧在低指数化学计量和还原型CeO$_2$表面上的催化降解过程。表面氧空位的存在通过充当吸附和分解的活性位点，增强了臭氧与催化剂之间的相互作用。我们的结果表明，{111}表面因与催化剂反应产生的不稳定氧物种而具有优异的臭氧分解性能。然而，当水存在时，水分子会与臭氧分子竞争这些活性位点，导致催化活性降低或发生水中毒。一种可能的解决方案是进行热处理，以降低空位浓度，从而增加臭氧分子可用的吸附位点，同时最小化水分子的竞争性吸附。这些结果表明，在工业应用中，控制运行过程中的水分含量对于高效利用CeO$_2$基催化剂以减少地面臭氧污染至关重要。
英文摘要：
This study investigates the catalytic degradation of ground-level ozone on low-index stoichiometric and reduced CeO$_2$ surfaces using first-principles calculations. The presence of oxygen vacancies on the surface enhances the interaction between ozone and 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 reaction with catalysts. However, when water is present, it competes with ozone molecules for these active sites, resulting in 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 CeO$_2$-based catalysts in industrial applications to reduce ground-level ozone pollution.
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