O2-coverage-dependent CO oxidation on reduced TiO2(110): A first principles study.
O2-coverage-dependent CO oxidation on reduced TiO2(110): A first principles study.
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DOI：
10.1063/1.2354083
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发表时间：
2006-10
期刊：
影响因子：
--
通讯作者：
D. Pillay;G. Hwang
中科院分区：
文献类型：
--
作者：
D. Pillay;G. Hwang
采用基于梯度修正密度泛函理论的第一性原理周期平板计算方法，研究了在不同的O2覆盖度(theta=1、2和3，其中theta定义为每个氧空位的O2个数)下，金红石型二氧化钛(110)上CO的氧化反应。对于每个报道，我们只介绍CO与最稳定构型的氧物种的反应。我们的结果表明，氧化活化能随O2覆盖度的变化而显著变化。
First principles periodic slab calculations based on gradient-corrected density functional theory have been performed to investigate CO oxidation on rutile TiO2(110) at varying O2 coverages (theta = 1, 2, and 3, where theta is defined as the number of O2 per oxygen vacancy). For each coverage we only present the reaction of CO with oxygen species in the most stable configuration. Our results show a significant variation in the oxidation activation energy with O2 coverage.