Regensburg 2025 – scientific programme

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O: Fachverband Oberflächenphysik

O 73: Poster Metal and Semiconductor Substrates: Adsorption and Reactions of Small Molecules

O 73.7: Poster

Wednesday, March 19, 2025, 18:00–20:00, P2

Water adsorption on Bi(111) surfaces calculated from first principles — •Yingjie Xie, Adriana Bocchini, Uwe Gerstmann, and Wolf Gero Schmidt — Universität Paderborn, Paderborn, Deutschland

Bismuth is a semimetal with unique electronic properties, including a strong spin-orbit coupling. Water adsorption on bismuth surfaces is interesting from both a scientific and technological point of view, since the material has numerous electrode applications ranging from analytical chemistry, environmental monitoring, and energy storage to seawater desalination. Surprisingly, relatively little and partially contradiction information is available on the interaction between Bi and water [1,2]. In the present contribution, density-functional theory is used to calculate the adsorption of single water molecules, water clusters and water thin films on Bi(111). We analyze in detail the molecule-molecule and molecule-substrate interaction and provide information on the diffusion characteristics. The calculations are discussed in the context of previous theory and experimental data.

[1] V. Ivanistsev, et al., E. Lust, Surf. Sci. 609, 91 (2013).

[2] W. Oh et al., J. Phys. Chem. C, 122, 23084 (2018).

Keywords: Water; Bismuth; DFT