The impact of metal dopants on the properties of nZVI: a theoretical study
Jessica Jein White,
Jack Jon Hinsch,
William W Bennett
et al.
Abstract:The substitution of Fe with metal dopants shows potential for enhancing the wastewater remediation performance of nanoscale zero-valent iron (nZVI). However, the specific roles and impacts of these dopants remain unclear. To address this knowledge gap, we employed density functional theory (DFT) to investigate metal-doped nZVI on stepped surfaces. Four widely used metal dopants (Ag, Cu, Ni, and Pd) were investigated by replacing Fe atoms at the edge of the stepped surface. Previous research has indicated that … Show more
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