FIRST PRINCIPLE STUDY: ABSORPTION OF MOLECULAR HYDROGEN SULPHIDE ON GOLD CLUSTER

FIRST PRINCIPLE STUDY: ABSORPTION OF MOLECULAR HYDROGEN SULPHIDE ON GOLD CLUSTERS

Abstract:
The absorption of molecular hydrogen sulphide (H2S) on gold clusters has garnered considerable interest due to its potential applications in catalysis, sensing, and environmental remediation. In this study, we employ first-principle calculations based on density functional theory (DFT) to investigate the interaction between H2S molecules and gold clusters of varying sizes and geometries. The adsorption behavior of H2S on gold clusters is investigated to gain insights into the underlying mechanisms governing the adsorption process.

We begin by optimizing the structures of gold clusters using DFT calculations. Subsequently, the adsorption energies and geometries of H2S on the gold clusters are determined by considering various adsorption sites and orientations. The electronic properties, such as the charge transfer and electronic structure modifications induced by H2S adsorption, are also examined.

Our results demonstrate that the adsorption of H2S on gold clusters is strongly influenced by cluster size and morphology. We find that smaller gold clusters tend to exhibit higher adsorption energies, indicating stronger interactions with H2S. Additionally, the adsorption configurations of H2S on gold clusters show preference for binding through the sulfur atom rather than the hydrogen atoms. This suggests that the sulfur atom plays a crucial role in the interaction between H2S and gold clusters.

Furthermore, our analysis reveals that the adsorption of H2S induces charge redistribution within the gold clusters, leading to modifications in the electronic structure. These changes in the electronic properties may have implications for the catalytic activity of gold clusters in H2S-related reactions.

Overall, this first-principle study provides valuable insights into the adsorption behavior of H2S on gold clusters, shedding light on the fundamental aspects of the interaction and offering guidance for the design and optimization of gold cluster-based catalysts and sensing platforms. The findings presented here contribute to the understanding of H2S adsorption mechanisms and may aid in the development of innovative technologies for environmental and industrial applications involving H2S.

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