Reactions catalyzed within inorganic and organic materials and at electrochemical interfaces commonly occur at high coverage and in condensed media, causing turnover rates to depend strongly on interfacial structure and composition, Computed Properties of Cu2O, Name is Copper(I) oxide, belongs to copper-catalyst compound, is a common compound. Computed Properties of Cu2OIn an article, authors is Bae, Gyun-Tack, once mentioned the new application about Computed Properties of Cu2O.
Density functional calculation of the structure and electronic properties of CunOn (n = 1-8) clusters
Ab initio simulations and calculations were used to study the structures and stabilities of copper oxide clusters, CunOn (n = 1-8). The lowest energy structures of neutral and charged copper oxide clusters were determined using primarily the B3LYP/LANL2DZ model chemistry. For n ? 4, the clusters are nonplanar. Selected electronic properties including atomization energies, ionization energies, electron affinities, and Bader charges were calculated and examined as a function of n.
Catalysts are substances that increase the reaction rate of a chemical reaction without being consumed in the process. A catalyst, does not appear in the overall stoichiometry of the reaction it catalyzes. you can also check out more blogs about Safety of 6-Hydroxy-1,4-benzodioxane!, Computed Properties of Cu2O
Reference：
Copper catalysis in organic synthesis – NCBI,
Special Issue “Fundamentals and Applications of Copper-Based Catalysts”