The Active Site of Methanol Synthesis over Cu/ZnO/Al2O3 Industrial Catalysts
The Active Site of Methanol Synthesis over Cu/ZnO/Al2O3 Industrial Catalysts
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DOI：
10.1126/science.12198331
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发表时间：
2012-05-18
期刊：
影响因子：
56.9
通讯作者：
Schloegl, Robert
中科院分区：
文献类型：
--
作者：
Behrens, Malte;Studt, Felix;Schloegl, Robert
在开发多相催化的合理设计策略的主要障碍之一是，催化剂的复杂性削弱了表征其活性位点的努力。我们展示了如何识别关键的原子结构基序的工业Cu/ZnO/Al 2 O3甲醇合成催化剂，通过使用大量的实验证据相结合，表面敏感，并结合密度泛函理论计算收集到的真实的高性能催化体系的成像方法。活性位点由用Zn原子装饰的Cu台阶组成，所有这些都通过一系列定义明确的本体缺陷和表面物种来稳定，这些缺陷和表面物种需要共同存在以使系统工作。
One of the main stumbling blocks in developing rational design strategies for heterogeneous catalysis is that the complexity of the catalysts impairs efforts to characterize their active sites. We show how to identify the crucial atomic structure motif for the industrial Cu/ZnO/Al2O3 methanol synthesis catalyst by using a combination of experimental evidence from bulk, surface-sensitive, and imaging methods collected on real high-performance catalytic systems in combination with density functional theory calculations. The active site consists of Cu steps decorated with Zn atoms, all stabilized by a series of well-defined bulk defects and surface species that need to be present jointly for the system to work.