As the vacancy concentration increases from 5.56% (single vacancy) to 16.7% (triple vacancies), the Bader charge analysis reveals a decreasing trend in charge density at active-site Te atoms, leading to an excessive adsorption of the HOO * intermediate.
← all excerpts
Te Vacancy Defect Engineering on Fe<sub>3</sub>GeTe<sub>2</sub> (001) Basal Planes for Enhanced Oxygen Evolution Reaction: A First-Principles Study.
1
—
—