Iris Publishers - Modern Concepts in Material Science (MCMS)

 The Adsorption Behavior of Copper Clusters on SiO2 and TiO2 Surfaces: A Computational Study


In this study the various adsorption modes of binding of copper on SiO2 and TiO2 surfaces were investigated by advanced computational techniques. The central objective of this study was to develop a working model of metal-oxide surface-mediated copper clusters, since such catalytic matrixes have a wide-range of applications in the Methanol Steam Reform process. The structural models of the copper clusters ranging from n=2 to n=20 were created using the Birmingham Cluster genetic algorithm (BCGA) coupled with the Gupta potential based on the physiochemical parameters published by Cleri and Rosato [1]. Optimization of the copper clusters was performed using Density Functional Theory (DFT) with PBE XC functional of Pbe0 and LANL2DZ basis set of NWChem package. Adsorption binding of the Cu clusters on SiO2 and TiO2 surfaces were performed using periodic Density Functional Theory (DFT) and PBE XC functional of the Quantum Expresso package. to investigate the binding free energy, the most optimal mode of binding, and the key adsorption interactions of Cu atoms on SiO2 and TiO2 surfaces.



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