Defect Engineering of Oxygen Vacancies in Ultrathin NiFe-Layered Double Hydroxides: Insights from Density Functional Theory
C. M. Ramos-Castillo,
Lorena Álvarez-Contreras,
Noé Arjona
et al.
Abstract:Defects and interface engineering in layered double hydroxides (LDH) are crucial for the rational search for functional electrocatalysts. Despite the known enhancement of LDH activity by oxygen vacancies (Ov), a formal exploration of how vacancy content influences electrocatalytic properties is lacking. Herein, density functional theory (DFT) calculations were employed to investigate the impact of the Ov content (1−5%) on the electronic structure, electrocatalytic activity of NiFe LDH, and interface coupling w… Show more
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