Coquet Rudy, Howard Kara L, Willock David J
Cardiff Catalysis Institute, School of Chemistry, Cardiff University, Main Building, Park Place, Cardiff, UK CF10 3AT.
Chem Soc Rev. 2008 Sep;37(9):2046-76. doi: 10.1039/b707385m. Epub 2008 Jul 30.
This critical review covers the application of quantum chemistry to the burgeoning area of the heterogeneous oxidation by Au. We focus on the most established reaction, the oxidation of CO at low temperature. The review begins with an overview of the methods available comparing the treatment of the electron-electron interaction and relativistic effects. The structure of Au particles and their interaction with oxide reviews is then discussed in detail. Calculations of the adsorption and reaction of CO and O2 are then considered and results from isolated and supported Au clusters compared (155 references).
这篇批判性综述涵盖了量子化学在金催化的多相氧化这一新兴领域的应用。我们聚焦于最成熟的反应，即低温下一氧化碳的氧化反应。综述首先概述了现有的方法，比较了电子 - 电子相互作用和相对论效应的处理方式。然后详细讨论了金颗粒的结构及其与氧化物载体的相互作用。接着考虑了一氧化碳和氧气吸附及反应的计算，并比较了孤立金簇和负载型金簇的结果（参考文献155篇）。
