Role of surface peroxo and superoxo species in the low-temperature oxygen buffering of ceria: Density functional theory calculations

Min Huang; Stefano Fabris

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Role of surface peroxo and superoxo species in the low-temperature oxygen buffering of ceria: Density functional theory calculations

机译：表面过氧和超氧物质在二氧化铈的低温氧气缓冲中的作用：密度泛函理论计算

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Reversible oxygen release makes ceria (CeO_2) among the most efficient oxide supports for low-temperature oxidation reactions. A clear identification of the species responsible for this oxygen buffering is still missing since only indirect information is available. We present a systematic study of O adsorbates on the most stable ceria surfaces based on density functional theory calculations. The results rationalize the experimental findings supporting the interpretation that superoxide species are the key factors in promoting low-temperature oxidation reactions on ceria. The high reactivity of nanocrystalline ceria is explained in terms of the surface selectivity towards superoxide adsorption.

机译：可逆的氧气释放使二氧化铈（CeO_2）成为低温氧化反应最有效的氧化物载体。由于仅提供间接信息，因此仍然缺少对造成这种氧气缓冲作用的物种的明确识别。我们基于密度泛函理论计算，对最稳定的二氧化铈表面上的O吸附质进行了系统的研究。结果合理化了实验结果，支持了以下解释：超氧化物种是促进二氧化铈低温氧化反应的关键因素。纳米晶二氧化铈的高反应性是根据对超氧化物吸附的表面选择性来解释的。

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《Physical review. B, Condensed Matter And Materials Physics》 |2007年第8期|p.081404.1-081404.4|共4页
作者
Min Huang; Stefano Fabris;
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作者单位

SISSA and INFM DEMOCRITOS National Simulation Center, Via Beirut 2-4, I-34014 Trieste, Italy;

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正文语种 eng
中图分类固体物理学;
关键词
oxide surfaces; chemisorption/physisorption: adsorbates on surfaces; density functional theory; local density approximation; gradient and other corrections;

机译：氧化物表面;化学吸附/物理吸附：表面吸附物;密度泛函理论;局部密度近似;渐变和其他校正;

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Role of surface peroxo and superoxo species in the low-temperature oxygen buffering of ceria: Density functional theory calculations

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