Competence Center for Catalysis and Department of Applied Physics, Chalmers University of Technology, SE-412 96 Göteborg, Sweden.
J Am Chem Soc. 2009 Nov 25;131(46):16636-7. doi: 10.1021/ja906865f.
Density functional theory is used to investigate CO oxidation over an ultrathin MgO film supported on Ag(100). O(2) is found to be activated on MgO/Ag(100) whereas CO is only weakly bonded to the surface. These adsorption properties together with a low activation barrier render the MgO/Ag system an efficient catalyst for CO oxidation at low temperatures. As the predicted mechanism is general in nature, the result is suggested to have implications for a wide range of oxidation reactions.
密度泛函理论被用于研究负载在 Ag(100) 上的超薄 MgO 薄膜上的 CO 氧化反应。研究发现，O(2)在 MgO/Ag(100)上被激活，而 CO 仅与表面弱结合。这些吸附特性以及较低的活化能垒使得 MgO/Ag 体系成为在低温下 CO 氧化的高效催化剂。由于预测的机制具有普遍性，因此该结果被认为对广泛的氧化反应具有启示意义。
