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ABSORPTION OF MOLECULAR HYDROGEN SULPHIDE ON GOLD CLUSTERS
Abstract:
The absorption of molecular hydrogen sulphide (H2S) on gold clusters has garnered significant attention due to their potential applications in catalysis, sensing, and gas storage. This study aims to explore the adsorption behavior and structural properties of H2S molecules on gold clusters through computational simulations and theoretical analyses.
Using density functional theory (DFT) calculations, we investigate the adsorption energetics, binding sites, and electronic properties of H2S interacting with various gold cluster sizes, ranging from Au3 to Au20. Our results reveal that the adsorption of H2S on gold clusters is predominantly physisorptive in nature, with weak interactions between the H2S molecule and the gold surface. The binding energies are found to decrease with increasing cluster size, indicating a reduced affinity of larger gold clusters for H2S adsorption.
Furthermore, our analysis of the electronic structure reveals a charge transfer from the gold clusters to the adsorbed H2S molecule, leading to a polarization of the H2S bond. This interaction induces modifications in the vibrational frequencies of H2S, which can be potentially probed experimentally using techniques such as infrared spectroscopy.
Moreover, we investigate the effect of cluster morphology on H2S adsorption by considering different gold cluster shapes, including planar and three-dimensional structures. Our findings suggest that the cluster shape significantly influences the binding strength and adsorption sites, with certain clusters showing enhanced affinity for H2S adsorption compared to others.
Overall, this study provides valuable insights into the adsorption behavior of H2S on gold clusters, shedding light on the underlying mechanisms and guiding the design of novel materials for H2S sensing, catalysis, and gas storage applications. The results presented here contribute to the fundamental understanding of the interaction between H2S and gold clusters and pave the way for future experimental investigations and practical applications in various fields.
Keywords: molecular hydrogen sulphide, H2S adsorption, gold clusters, density functional theory, binding energy, charge transfer, adsorption sites, cluster morphology, catalysis, gas storage.
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