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从密度泛函理论的角度深入了解 CeO 的几何形状和催化应用。

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

机构信息

Department of Physics, College of Education for Pure Science, Ibn Al-Haitham, University of Baghdad, Baghdad 10071, Iraq.

Department of Chemical and Petroleum Engineering, United Arab Emirates University, Sheikh Khalifa Bin Zayed Street, Al-Ain 15551, United Arab Emirates.

出版信息

Molecules. 2021 Oct 27;26(21):6485. doi: 10.3390/molecules26216485.

DOI:10.3390/molecules26216485
PMID:34770889
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC8588098/
Abstract

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 (CeO), 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.

摘要

近年来,由于其独特的性质和在电子设备和催化剂中的潜在应用,稀土金属氧化物(REMOs)受到了相当大的关注。特别是二氧化铈(CeO),也称为氧化铈,在各种工业、技术和医疗应用中已经成为一种有趣的材料。CeO 可以用各种形态合成,包括棒、立方、线、管和球。这篇全面的综述提供了有价值的见解,了解控制在 CeO 上进行的经过充分证实的表面辅助反应的晶体结构、基本性质和反应机制。CeO 作为独立催化剂或其他金属的载体的活性、选择性和稳定性通常归因于它与吸附物的强相互作用及其易于进行的氧化还原循环。用过渡金属掺杂 CeO 是一种常见的策略,可以改变其特性并微调其反应性。调查了基于 DFT 的化学机制,并根据相关的实验结果进行了介绍。最后,还强调了表面终止对 CeO 催化的影响。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1f83/8588098/cc62a482637f/molecules-26-06485-g010.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1f83/8588098/35bed4c42994/molecules-26-06485-g001.jpg
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https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1f83/8588098/7bb1a265ee02/molecules-26-06485-g005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1f83/8588098/92c49d80865e/molecules-26-06485-g006.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1f83/8588098/c095f92703eb/molecules-26-06485-g007.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1f83/8588098/3052d8702bfb/molecules-26-06485-g008.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1f83/8588098/1fe5d897ca25/molecules-26-06485-g009.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1f83/8588098/cc62a482637f/molecules-26-06485-g010.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1f83/8588098/35bed4c42994/molecules-26-06485-g001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1f83/8588098/61e317e313d1/molecules-26-06485-g002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1f83/8588098/908bdd2912eb/molecules-26-06485-g003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1f83/8588098/2dd1bc4c7d64/molecules-26-06485-g004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1f83/8588098/7bb1a265ee02/molecules-26-06485-g005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1f83/8588098/92c49d80865e/molecules-26-06485-g006.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1f83/8588098/c095f92703eb/molecules-26-06485-g007.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1f83/8588098/3052d8702bfb/molecules-26-06485-g008.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1f83/8588098/1fe5d897ca25/molecules-26-06485-g009.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1f83/8588098/cc62a482637f/molecules-26-06485-g010.jpg

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