期刊
CHEMISTRY-A EUROPEAN JOURNAL
卷 26, 期 31, 页码 7118-7123出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/chem.202000222
关键词
density functional calculations; heterogeneous catalysis; hydrogen evolution reaction; iron oxyhydroxides; photochemistry
资金
- Basic Science Center Program for Ordered Energy Conversion of the National Natural Science Foundation of China [51888103]
- National Natural Science Foundation of China [51906197]
- Natural Science Foundation of Jiangsu Province [BK20190220]
- Fundamental Research Funds for the Central Universities [xzy012019017]
Akaganeite (beta-FeOOH) is a widely investigated candidate for photo(electro)catalysis, such as water splitting. Nevertheless, insights into understanding the surface reaction between water and beta-FeOOH, in particular, the hydrogen evolution reaction (HER), are still insufficient. Herein, a set of first-principles calculations on pristine beta-FeOOH and halogen-substituted beta-FeOOH are applied to evaluate the HER performance through the computational hydrogen electrode model. The results show that the HER on beta-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 beta-FeOOH, demonstrating great potential for efficient water splitting.
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