Dresden 2026 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 16: Focus Session: Structure and Dynamics of Solvent at Electrochemical Interfaces – Poster

O 16.1: Poster

Montag, 9. März 2026, 18:00–20:00, P2

Ab initio study of water clusters and thin film adsorption on Bi(111) surfaces — •Yingjie Xie, Adriana Bocchini, Uwe Gerstmann, and Wolf Gero Schmidt — Universität Paderborn, Paderborn, Deutschland

Bismuth, as a semimetal with strong spin-orbit coupling, plays an important role in many electrochemical applications, including electrocatalysis, electrode materials, and seawater desalination [1]. In these environments, interaction between Bi surfaces and water is unavoidable. The Bi(111) surface is both the natural cleavage plane of bulk Bi and the preferred growth surface in epitaxial processes, and is therefore suitable for studying water adsorption. While the atomic and electronic structures of Bi(111) surfaces have been well characterized, understanding of the water-Bi interface remains incomplete, and existing theoretical studies report partially conflicting results [2,3].

In this work, we employ density functional theory (DFT) to systematically investigate the adsorption behavior of isolated water molecules, molecular clusters, and thin water films on Bi(111). We examine the interplay between water-water and water-metal interactions and determine energetically favorable adsorption sites and configurations for water clusters and ultrathin films.

[1] V. Jovanovski, et al., Curr. Opin. Electrochem. 3, 114-122 (2017).

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

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

Keywords: Bi(111); water cluster; water thin film; DFT