Density Functional Theory Calculation on Improving the Photocatalytic Properties of Zinc Oxide and Cadmium Sulfide by Hybridization with Metal-Organic Framework

Abstract

In this study, energy and chemical interaction of ZnO and CdS surfaces interfaced with metal-organic framework (MOF), to improve their properties, have been investigated using density functional theory (DFT). Results show that reformation of structures by hybridation with MOF can increase their stability and improve their properties. Comparison of ZnO and CdS structures predict that deposition of MOF on ZnO substrate can be more effective.

Keywords

• ZnO
• CdS
• Metal-organic framework (MOF)
• Hybrid structure
• DFT