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Abstract
The purpose of this study is to reveal the adsorption mechanism of oxygen molecules on gold clusters. density functional theory is employed to investigate the low-energy structure of multiple O2 adsorption on the Au10+ cluster and findings are compared with IR spectra. The nature of bonding of the O2 molecule and Au10+ cluster has been characterised through several metrics like binding energy, dissociation energy, bond length, and vibrational frequencies. The result shows that the lowest-energy structures are prism-shaped rather than tetrahedron-shaped, where only one O2 is chemically adsorbed while others are physically adsorbed. Chemically adsorbed η2-O2 behaves like free O2–, forming a single electron π bond with Au10+, while physically adsorbed η1-O2 does not result in an effective chemical bond and behaves like free O2. This study provides insights into the mechanism of oxygen molecule adsorption on gold clusters and can contribute to further research on the catalytic mechanism of gold clusters.
Highlights
Lowest energy structures are prism-shaped rather than tetrahedron-shaped, which is supported by IR spectrum and chemical hardness.
Chemically adsorbed O2 is activated and displays structural and spectral features of free O2–, while physically adsorbed O2 is close to free O2 in vibrational frequency and bond length.
Chemical adsorption is equivalent to a single electron π bond while physical adsorption forms no effective chemical bond due to the lack of electronic pairing between Au10+ and O2.
GRAPHICAL ABSTRACT
Disclosure statement
No potential conflict of interest was reported by the author(s).