The impact of Ni and Cu dopants on water dissociation process at the nanoscale zero-valent iron-water interface Jessica White and Yun Wang Griffith University, Australia The stepped surfaces in nanoscale zero-valent iron (nZVI) play an essential role for groundwater remediation. However, nZVI is easily oxidised through the dissociative adsorption of water, which leads to a short reactive lifetime and no selectivity towards contaminants. Metal doping, e.g., Ni and Cu, have been experimentally demonstrated to be a promising approach to modify nZVI [1,2] . However, the atomic understanding of these processes are still limited. In our previous studies, two stable stepped Fe(210) and (211) surfaces were theoretically investigated using density functional theory (DFT) computations in terms of the flat Fe(110) surface. It was found that the stepped surfaces are easily oxidised by water due to this high reactivity leading to a short reactive lifetime [3,4] . In this study we replace the reactive Fe atoms in the stepped surfaces with Cu and Ni to form an alloy. Our results demonstrate that the doping of Ni and Cu can affect both the water adsorption and dissociation on the nZVI surface. References 1. Mokete, R., O. Eljamal, and Y. Sugihara, Exploration of the reactivity of nanoscale zero-valent iron (NZVI) associated nanoparticles in diverse experimental conditions. Chemical Engineering and Processing - Process Intensification, 2020. 150 . He, F., et al., 2. Dechlorination of Excess Trichloroethene by Bimetallic and Sulfidated Nanoscale Zero-Valent Iron. Environ Sci Technol, 2018. 52 (15): p. 8627-8637. 3. White, J.J., et al., Theoretical understanding of water adsorption on stepped iron surfaces. Applied Surface Science, 2022. 605 . White, J.J., et al., 4. Theoretical understanding of the properties of stepped iron surfaces with van der Waals interaction corrections. Phys Chem Chem Phys, 2021. 23 (4): p. 2649-2657.
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