Research Article
The Adsorption Behavior of Copper Clusters on SiO2 and TiO2 Surfaces: A Computational Study
Shenna M Shearin1*, Michael J Taft2, Divi Venkateswarlu3 and Debasish Kuila3
1Department of Chemistry, Bennett College, USA
2Department of Chemical, Biological and Bioengineering, North Carolina Agricultural and Technical State University, USA
3Department of Chemistry, North Carolina Agricultural and Technical State University,
Shenna M Shearin, Department of Chemistry, Bennett College, USA
Received Date: March 01, 2020; Published Date: March 18, 2020
Abstract
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.
Keywords: Adsorption; Copper; Metal-oxide; Density functional theory; Methanol steam reform
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Shenna M Shearin, Michael J Taft, Divi Venkateswarlu, Debasish Kuila. The Adsorption Behavior of Copper Clusters on SiO2 and TiO2 Surfaces: A Computational Study. Mod Concept Material Sci. 2(5): 2020. MCMS.MS.ID.000550.
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