Formation of superoxide and ozone-like species on Cu doped CeO2(111) and their CO oxidation reactivity: a DFT study

Literature Information

Publication Date 2023-11-24
DOI 10.1039/D3CP03885H
Impact Factor 3.676
Authors

Hao Wang, Yuan Li, Jiao Han, Caishun Zhang, Honghao Wang, Daosheng Liu, Xiaoning Hou, Lei Zhang, Zhixian Gao


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Abstract

The adsorption of O2 on Cu/CeO2(111) and the CO oxidation reactivity of the formed oxygen species were studied using the DFT method. The results showed that superoxide species (O2δ−), which directly interacted with Cu, formed when O2 adsorbed on the surface oxygen vacancies, while O2 adsorbed on the subsurface oxygen vacancies gave rise to ozone-like O3δ− species by combining with the nearest surface lattice oxygen (O1). PDOS showed that hybridization of the 2p orbitals between O2 and O1 formed a delocalized π bond, confirming the formation of O3δ−. For O2δ−, electrons on Cu and O1 transferred to O2 while the charge of Ce remained unchanged. However, for O3δ−, the transferred electrons were mainly from O1, and partially from O2, Ce1 and Ce2. It was very interesting that Cu also received a few electrons in the latter case. Compared with CO directly adsorbed on lattice oxygen, the two oxygen species were active for CO oxidation, forming CO2 or carbonates, and higher absolute adsorption energy was obtained with the interaction between CO and O3δ−. The findings of this study provide new insight on the CO oxidation reaction mechanism, facilitating an in-depth understanding of Cu-doped CeO2 catalysts.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
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Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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