Theoretical insight into the interaction on Ni and Cu surfaces for HMF hydrogenation: a density functional theory study

Abstract

5-Hydroxymethylfurfural (HMF) is a versatile furanic compound used for producing various value-added chemicals, including 2,5-dihydromethylfuran (DHMF) and 2,5-dihydromethyltetrahydrofuran (DHMTHF), via selective hydrogenation of HMF. In order to reduce the cost of highly efficient noble metal catalysts, nickel (Ni) and copper (Cu) have been developed as cheaper catalysts for this reaction. These two catalysts show good efficiency but have different selectivity towards HMF hydrogenation products. This work applied plane-wave based density functional theory (DFT) to understand the different activity and selectivity of the Ni and Cu catalysts. The interaction of precursors/products on the Ni(111), Ni(100), Cu(111) and Cu(100) facets was investigated via the adsorption calculation in gas and aqueous phases. The temperature effect was also investigated. Our results revealed that not only the energetic properties but the structural and electronic charge properties are also important for describing the different catalytic behaviors in HMF hydrogenation.