First-Principles Investigation of ß-FeOOH for Hydrogen Evolution: Identifying Reactive Sites and Boosting Surface Reactions.
Chemistry
; 26(31): 7118-7123, 2020 Jun 02.
Article
em En
| MEDLINE
| ID: mdl-32180281
ABSTRACT
Akaganeite (ß-FeOOH) is a widely investigated candidate for photo(electro)catalysis, such as water splitting. Nevertheless, insights into understanding the surface reaction between water and ß-FeOOH, in particular, the hydrogen evolution reaction (HER), are still insufficient. Herein, a set of first-principles calculations on pristine ß-FeOOH and halogen-substituted ß-FeOOH are applied to evaluate the HER performance through the computational hydrogen electrode model. The results show that the HER on ß-FeOOH tends to occur at Fe sites on the (010) surface, and palladium and nickel are found to serve as excellent co-catalysts to boost the HER process, due to the remarkably reduced free energy change of hydrogen adsorption upon loading on the surface of ß-FeOOH, demonstrating great potential for efficient water splitting.
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01-internacional
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MEDLINE
Idioma:
En
Ano de publicação:
2020
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Article