Novel mechanism for oxidation of CO by Fe_2O_3 clusters

B. V. Reddy; F. Rasoul; M. R. Hajaligol

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Novel mechanism for oxidation of CO by Fe_2O_3 clusters

机译：Fe_2O_3团簇氧化CO的新机理

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The oxidation of CO by Fe_2O_3 clusters has been studied using a first principles gradient corrected density functional approach. It is shown that the direct oxidation of CO via surface oxygen atoms is feasible with a low barrier of 0.4 eV. The present studies also suggest a new indirect mechanism for CO oxidation. Here, the first CO molecule adsorbed on a surface Fe site breaks one of the FeO bonds and a subsequent CO molecule is oxidized by the less coordinated O atom in an almost bamerless reaction pathway. Subsequent attachment of CO and O_2 to Fe sites results in the formation of a CO_3 complex where the heat of formation is enough to allow CO_2 to leave the surface reverting the system back to Fe_2O_3. The role of charge transfer and the nature of the transition states are highlighted. It is shown that small clusters are ferromagnetic indicating that super-exchange interactions of the antiferromagnetic bulk are modified at the reduced sizes.

机译：已使用第一原理梯度校正密度泛函方法研究了Fe_2O_3团簇对CO的氧化。结果表明，通过表面氧原子直接氧化CO具有0.4 eV的低势垒是可行的。目前的研究还提出了一种新的间接氧化机制。在此，吸附在表面Fe位点上的第一个CO分子打破了一个FeO键，随后的CO分子在几乎无链的反应路径中被较少配位的O原子氧化。随后将CO和O_2附着在Fe处导致形成CO_3络合物，其中形成的热量足以使CO_2离开表面，从而将系统还原为Fe_2O_3。突出了电荷转移的作用和过渡态的性质。结果表明，小的簇是铁磁性的，这表明反铁磁性体的超交换相互作用在减小的尺寸上得到了修饰。

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来源
《Fuel》 |2004年第12期|p.1537-1541|共5页
作者
B. V. Reddy; F. Rasoul; M. R. Hajaligol;
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作者单位

Research Center, Philip Morris USA, P.O. Box 26583, Richmond, VA 23261, USA;

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收录信息美国《科学引文索引》(SCI);美国《工程索引》(EI);
原文格式 PDF
正文语种 eng
中图分类燃料化学工业（总论）;
关键词
Iron oxide; Catalysis; CO; O_2; Clusters;

机译：氧化铁;催化;CO;O_2;团簇;

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Novel mechanism for oxidation of CO by Fe_2O_3 clusters

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