Density functional theory study of water gas shift reaction on 6Cu/ZnO(1010) surface

Abstract

In this study we study the deposition of 6-Cu cluster on the clean surface ZnO(10ī0) (denoted as 6Cu ZnO(10ī0)) using density functional theory in an attempt to design a better catalyst for water gas shift reaction (WGSR). The calculated results showed that on the most stable 6Cu/ZnO(10ī0) surface, the water gas shift pathway has been depicted as carboxyl mechanism. Comparing to the clean ZnO(10ī0) surface, the water gas shift reaction was more favorable on the 6Cu/ZnO(10ī0) with the highest barrier height of -0.56 eV. It was concluded that more effective ZnO-based catalyst can be obtained by depositing Cu cluster on ZnO surface.

Key words: Density functional theory Water gas shift reaction 6Cu/ZnO(10ī0) surface 6-Cu cluster