Abstract

The catalytic oxidation of carbon monoxide (CO) is one of the important reactions in heterogeneous catalysis process. To find out a noble metal free catalyst for the CO oxidation, here we have studied the catalytic activity of 3d transition metal oxide clusters using density functional theory (DFT). The DFT calculations are performed to study the structure, energetic and catalytic properties of MTiO_2‒5 (M = Sc‒Zn) clusters. Our calculations indicate that the hetero-nuclear metal oxide clusters are more reactive than homo-nuclear metal oxide clusters. The MnTiO₅, FeTiO₅, and NiTiO₅ clusters have strong interaction with the CO molecule. It is predicted that these clusters can oxidize two CO molecules resulting into MnTiO₃, FeTiO₃, and NiTiO₃ clusters. Further, the MnTiO₃, FeTiO₃, and NiTiO₃ clusters can react with O₂ molecule to reproduce MnTiO₅, FeTiO₅, and NiTiO₅ clusters respectively. This indicates that the oxygen rich MnTiO₅, FeTiO₅, and NiTiO₅ clusters are suitable catalyst for CO oxidation.

中文翻译：

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异核金属氧化物簇 (MTiO2–5, M = Sc−Zn) 用于 CO 氧化的理论研究

摘要

一氧化碳（CO）的催化氧化是多相催化过程中的重要反应之一。为了找到一种用于 CO 氧化的无贵金属催化剂，我们利用密度泛函理论 (DFT)研究了 3 d过渡金属氧化物簇的催化活性。进行 DFT 计算是为了研究 MTiO ₂₋₅ (M = Sc−Zn) 团簇的结构、能量和催化特性。我们的计算表明，异核金属氧化物簇比同核金属氧化物簇更具反应性。MnTiO ₅、FeTiO ₅和NiTiO ₅团簇与CO分子具有强相互作用。据预测，这些团簇可以氧化两个CO分子，产生MnTiO ₃、FeTiO ₃和NiTiO ₃团簇。此外，MnTiO ₃、FeTiO ₃和NiTiO ₃团簇可以与O ₂分子反应以分别再生MnTiO ₅、FeTiO ₅和NiTiO ₅团簇。这表明富氧的MnTiO ₅、FeTiO ₅和NiTiO ₅簇是适合CO氧化的催化剂。