An Insight into Geometries and Catalytic Applications of CeO2 from a DFT Outlook

被引:26
作者
Miran, Hussein A. [1 ]
Jaf, Zainab N. [1 ]
Altarawneh, Mohammednoor [2 ]
Jiang, Zhong-Tao [3 ]
机构
[1] Univ Baghdad, Coll Educ Pure Sci Ibn AlHaitham, Dept Phys, Baghdad 10071, Iraq
[2] United Arab Emirates Univ, Dept Chem & Petr Engn, Sheikh Khalifa Bin Zayed St, Al Ain, U Arab Emirates
[3] Murdoch Univ, Coll Sci Hlth Engn & Educ, Surface Anal & Mat Engn Res Grp, Murdoch, WA 6150, Australia
关键词
cerium oxide (CeO2); fluorite structure; catalytic applications; density functional theory (DFT); oxygen vacancies; surface stability; VOLATILE ORGANIC-COMPOUNDS; X-RAY PHOTOELECTRON; CERIUM OXIDE NANOPARTICLES; ZRO2-CEO2; SOLID-SOLUTIONS; CLEAN CEO2(111) SURFACE; CO ADSORPTION; PHASE-TRANSITION; REDOX PROPERTIES; PLUS U; ELECTROCHEMICAL PROPERTIES;
D O I
10.3390/molecules26216485
中图分类号
Q5 [生物化学]; Q7 [分子生物学];
学科分类号
071010 ; 081704 ;
摘要
Rare earth metal oxides (REMOs) have gained considerable attention in recent years owing to their distinctive properties and potential applications in electronic devices and catalysts. Particularly, cerium dioxide (CeO2), also known as ceria, has emerged as an interesting material in a wide variety of industrial, technological, and medical applications. Ceria can be synthesized with various morphologies, including rods, cubes, wires, tubes, and spheres. This comprehensive review offers valuable perceptions into the crystal structure, fundamental properties, and reaction mechanisms that govern the well-established surface-assisted reactions over ceria. The activity, selectivity, and stability of ceria, either as a stand-alone catalyst or as supports for other metals, are frequently ascribed to its strong interactions with the adsorbates and its facile redox cycle. Doping of ceria with transition metals is a common strategy to modify the characteristics and to fine-tune its reactive properties. DFT-derived chemical mechanisms are surveyed and presented in light of pertinent experimental findings. Finally, the effect of surface termination on catalysis by ceria is also highlighted.
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页数:32
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