Department of Chemistry, Iowa State University, Ames, Iowa 50011, USA.
J Am Chem Soc. 2013 Jul 3;135(26):9592-5. doi: 10.1021/ja403175c. Epub 2013 Jun 18.
The enhanced stability and modified electronic structure of intermetallic compounds provide discovery of superior catalysts for chemical conversions with high activity, selectivity, and stability. We find that the intermetallic NaAu2 is an active catalyst for CO oxidation at low temperatures. From density functional theory calculations, a reaction mechanism is suggested to explain the observed low reaction barrier of CO oxidation by NaAu2, in which a CO molecule reacts directly with an adsorbed O2 to form an OOCO* intermediate. The presence of surface Na increases the binding energy of O2 and decreases the energy barrier of the transition states.
金属间化合物增强的稳定性和电子结构的修饰为发现具有高活性、选择性和稳定性的化学转化的优异催化剂提供了可能。我们发现，金属间化合物 NaAu2 是一种在低温下 CO 氧化的活性催化剂。通过密度泛函理论计算，提出了一个反应机制来解释 NaAu2 催化 CO 氧化的低反应势垒，其中一个 CO 分子与吸附的 O2 直接反应生成 OOCO* 中间体。表面 Na 的存在增加了 O2 的结合能，降低了过渡态的能量势垒。
