Adsorption and dissociation of water on halogen pre-adsorbed Ni(111) and Ni–Cr(111) surfaces: A DFT study. (November 2020)

• Record Type: Journal Article
• Authors: Yin, Xiaoran; Sun, Xianfeng; Wang, Haitao; Han, En-Hou
• Is Part Of: Solid state communications. Volume 321(2020)
• Publication Date: 2020-11
• Subjects: Nickel-based alloy -- Halogen -- Surface properties -- DFT; Solid state chemistry -- Periodicals; Solid state physics -- Periodicals; Chimie de l'état solide -- Périodiques; Physique de l'état solide -- Périodiques; 530.41
• DOI: 10.1016/j.ssc.2020.114040
• Languages: English
• ISSNs: 0038-1098

Abstract

Abstract: Theoretical study of the adsorption and dissociation of water on halogen pre-adsorbed Ni(111) and Ni–Cr(111) surfaces has been investigated systematically. The stable co-adsorption configurations and corresponding adsorption energies for H2 O molecule and halogen atom were obtained. It was found that the halogen atom strengthens the interaction of H2 O with Ni surfaces. The corresponding activation barriers and reaction energies of complete water dissociation were determined. The results show that the pre-adsorbed halogen changes the rate-determining step from the dissociation of OH group to the first step dissociation of H2 O molecule. The activation barrier for H2 O dissociation step increases significantly by halogen atom, together with lower exothermicity. These phenomena indicate that pre-adsorbed halogen can hinder the dissociation of H2 O further retard the formation of protective oxide film. Highlights: Halogen atom strengthens the interaction of H2 O molecule with Ni and Ni–Cr surfaces. Halogen atom changes the rate-determining step of H2 O molecule dissociation. Halogen atom hinders the dissociation of H2 O molecule.