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Ce-doping-induced defect effects boosting H2 generation
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DOI：10.1016/j.jmst.2024.08.040.png)
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摘要
En 中文
Defect engineering holds significant promise for addressing the low conductivity and limited adsorption of reactant molecules in hydrogen generation catalysts. Herein, theoretical predictions based on the d -band center and electron localization function (ELF) calculations indicate that the introduction of Ce induces charge rearrangement, enhancing charge enrichment on Pt atoms. Inspired by these theoretical predictions, a series of PtCeOx /CoNi-LDH catalysts were fabricated for efficient hydrogen generation. The experimental results indicate that introducing metal defects will induce lattice expansion in CeOx doping, leading to the elongation of Pt-O bonds, which effectively reduces the bond energy of Pt-O bonds. The reduction in Pt-O bond energy facilitates the capture and adsorption of reactant molecules, thus exhibiting outstanding catalytic activity with a NaBH4 hydrogen generation rate (HGR) of 8992 mL min-1 gcat -1 . Density functional theory (DFT) calculations show that the adsorption-free energy of the rate-determining step in the PtCeOx /CoNi-LDH catalyst is ca. -3.59 eV, which is lower than the reaction barrier of PtOx /CoNi-LDH (-3.25 eV). This indicates that the PtCeOx /CoNi-LDH catalyst more effectively facilitates the formation of transition state intermediates. Guided by DFT predictions, the successful fabrication of high-efficiency PtCeOx /CoNi-LDH catalysts establishes a strong foundation for the design and development of future hydrogen generation catalysts. (c) 2024 Published by Elsevier Ltd on behalf of The editorial office of Journal of Materials Science & Technology.
Keyword:
Metal defects
NaBH4 hydrolysis
Theoretical calculation
Catalytic mechanism
PtCeOx/CoNi-LDH
期刊
IF:
14.3
论文数:
8.0K
被引数:
6.1W
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