A computational investigation of the adsorption of small copper clusters on the CeO2(110) surface

The adsorption and growth of Cun clusters on highly reducible CeO2(110).

Stability and decomposition of copper(i) boryl complexes: [(IDipp)Cu–Bneop], [(IDipp*)Cu–Bneop] and copper clusters

Synthesis and characterisation of NHC copper boryl complexes [(NHC)Cu–Bneop] and their decomposition to low-valent copper clusters.

Modulating the Ferroelectric Performance by Altering Halogen Anions in Crystals of Tetranuclear Copper-Clusters

Molecular ferroelectrics as a class of functional materials have broad application in information storage and molecular devices. It is necessary to expand ferroelectric family or modulate ferroelectricity in order to...

Screening of transition metal doped copper clusters for CO2 activation

Activation of CO2 is the first step towards its reduction to more useful chemicals.

CO-ADSORPTION CALCULATIONS OF CO AND H2O MOLECULES ON ATOMIC CU CLUSTER DEPOSITED ZNO SURFACE: A DENSITY FUNCTIONAL THEORY STUDY

Calculations of adsorption and reaction mechanism on ZnO surface have been investigated. In this work, the deposition of six atomic copper clusters (6Cu) on ZnO surface (called 6Cu/ZnO model), using density functional theory was employed to calculate for CO and H2O co-adsorption. In performance, on ZnO surface, 6Cu were adsorbed to obtain four stable sites of 6Cu/ZnO model, called as 6Cu-I, 6Cu-II, 6Cu-III, and 6Cu-IV. The calculated results found that the 6Cu-IV was the most stable surface model, thus, used to examine the co-adsorption of CO and H2O molecules. Further, CO and H2O co-adsorption on ZnO surface were calculated also to compare with 6Cu/ZnO surface. Based on co-adsorption energy calculations indicated that CO and H2O co-adsorption on 6Cu/ZnO surface were more favorable than on ZnO surface. The studied results will provide an insight into the effective adsorption of cluster on ZnO-based surface by deposition.