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<p>First-principles calculations were conducted to systematically investigate the adsorption characteristics of water molecules at various high-symmetry sites on the (110) surface of the B2-NiTi alloy. Comparison of adsorption energies and geometric parameters after complete optimization identified the most stable configuration: the water molecule adsorbed near the Ti-top site in a nearly parallel orientation. Further analysis indicated that the adsorption stability arises from two primary structural factors: the effective contact area between the water molecule and surface atoms, and the match between the molecular dipole and the local surface environment. This study provides a clear structure-energy perspective for geometrically explaining the site-selective adsorption of water on intermetallic compound surfaces.</p>

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Site-Dependent Adsorption and Configurational Stability of Water Molecules on NiTi Alloy Surfaces: A First-Principles Study

  • 期刊论文

  • 发表日期：

    2026年5月8日

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  • Chenyang Du,
  • Shaobin Zhang,
  • Fa Wu,
  • Chengguan Zhang,
  • Yahui Zhang,
  • Chun Li

摘要

First-principles calculations were conducted to systematically investigate the adsorption characteristics of water molecules at various high-symmetry sites on the (110) surface of the B2-NiTi alloy. Comparison of adsorption energies and geometric parameters after complete optimization identified the most stable configuration: the water molecule adsorbed near the Ti-top site in a nearly parallel orientation. Further analysis indicated that the adsorption stability arises from two primary structural factors: the effective contact area between the water molecule and surface atoms, and the match between the molecular dipole and the local surface environment. This study provides a clear structure-energy perspective for geometrically explaining the site-selective adsorption of water on intermetallic compound surfaces.