First-Principles Investigation of β-FeOOH for Hydrogen Evolution: Identifying Reactive Sites and Boosting Surface Reactions |
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Authors: | Zhenxiong Huang Dr Xiangjiu Guan Prof Mingtao Li Prof Liejin Guo |
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Institution: | State Key Laboratory of Multiphase Flow in Power Engineering (MFPE), Xi'an Jiaotong University (XJTU), 28 West Xianning Road, Xi'an, Shaanxi, 710049 P.R. China |
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Abstract: | Akaganeite (β-FeOOH) is a widely investigated candidate for photo(electro)catalysis, such as water splitting. Nevertheless, insights into understanding the surface reaction between water and β-FeOOH, in particular, the hydrogen evolution reaction (HER), are still insufficient. Herein, a set of first-principles calculations on pristine β-FeOOH and halogen-substituted β-FeOOH are applied to evaluate the HER performance through the computational hydrogen electrode model. The results show that the HER on β-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 β-FeOOH, demonstrating great potential for efficient water splitting. |
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Keywords: | density functional calculations heterogeneous catalysis hydrogen evolution reaction iron oxyhydroxides photochemistry |
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