Correlation between catalytic activity and metal cation coordination: NO decomposition over Cu/zeolites

Abstract

The catalytic activity of Cu/zeolites for NO removal depends on the metal cation coordination to the framework. The most active catalysts are those with Cu+ loosely coordinated to the framework.

The catalytic cycle is investigated using a periodic DFT model to account for the effect of the zeolite on the stability of reaction intermediates.

Keywords

• heterogeneous catalysis
• cation
• copper
• density functional calculations
• zeolites