Distribution of high valence Fe sites in nickel–iron hydroxide catalysts for water oxidation

文献情報

出版日 2023-12-27

DOI 10.1039/D3TA06632K

インパクトファクター 12.732

著者

Peijia Ding, Ziwei Chai, Hong-Bo Zhou, Guang-Hong Lu, Gilberto Teobaldi, Annabella Selloni, Li-Min Liu

原文を見る

要旨

Nickel–iron (Ni–Fe) hydroxides have received much attention as abundant and efficient electrocatalysts for the oxygen evolution reaction (OER) under alkaline conditions. However, the behavior of Fe dopants during the reaction is still under debate. Herein, we use first-principles calculations to investigate the dehydrogenation of the basal (0001) surface of 25% Fe-doped Ni hydroxide from Ni3/4Fe1/4(OH)2 to Ni3/4Fe1/4OOH, which is generally considered to be the active phase. Our calculations show that the high valence Fe ions tend to form domains by undergoing double-exchange processes with the neighboring Ni ions, while the oxidation states of the Ni ions do not increase steadily but fluctuate between Ni2+ and Ni3+ during the dehydrogenation. The boundaries of domains between high-valence Fe3+ and Fe4+ ions are the most reactive sites for the OER, with overpotentials as low as 0.36 V. This finding not only suggests that the abundant (0001) facet, often considered catalytically inactive in previous studies, can actually make an important contribution to the catalytic performance of nickel–iron hydroxides, but is also relevant to the design of more effective and efficient catalysts for the OER.

掲載誌

Journal of Materials Chemistry A

CiteScore: 19.5

自己引用率: 4.7%

年間論文数: 2211

Journal of Materials Chemistry A, B & C cover high quality studies across all fields of materials chemistry. The journals focus on those theoretical or experimental studies that report new understanding, applications, properties and synthesis of materials. The journals have a strong history of publishing quality reports of interest to interdisciplinary communities and providing an efficient and rigorous service through peer review and publication. The journals are led by an international team of Editors-in-Chief and Associate Editors who are all active researchers in their fields. Journal of Materials Chemistry A, B & C are separated by the intended application of the material studied. Broadly, applications in energy and sustainability are of interest to Journal of Materials Chemistry A, applications in biology and medicine are of interest to Journal of Materials Chemistry B, and applications in optical, magnetic and electronic devices are of interest to Journal of Materials Chemistry C. More than one Journal of Materials Chemistry journal may be suitable for certain fields and researchers are encouraged to submit their paper to the journal that they feel best fits for their particular article. Example topic areas within the scope of Journal of Materials Chemistry A are listed below. This list is neither exhaustive nor exclusive. Artificial photosynthesis Batteries Carbon dioxide conversion Catalysis Fuel cells Gas capture/separation/storage Green/sustainable materials Hydrogen generation Hydrogen storage Photocatalysis Photovoltaics Self-cleaning materials Self-healing materials Sensors Supercapacitors Thermoelectrics Water splitting Water treatment