微量コバルトドープがRuOx界面水素結合ネットワークと酸性酸素発生経路の相乗的最適化を促進することを示す実験データセット

Unofficial AI-generated summary based on the public title and abstract. Not an official translation.

🔬研究者:酸性OER触媒の界面水素結合網制御とDFT解析の手法・データ設計の参考になる。

🏢実務担当者:PEM電解装置のアノード触媒選定や耐久性・コスト評価の基礎データとして活用可能。

🏛政策担当者:グリーン水素製造コスト低減に向けた要素技術の進展状況を把握する材料となる。

This dataset is derived from the research study titled “Synergistic Optimization of the RuOₓ Interfacial Hydrogen-Bond Network and Acidic Oxygen Evolution Pathways via Trace Cobalt Doping,” and is primarily used to support the structural characterization, electrocatalytic performance evaluation, and reaction mechanism analysis of the trace Co-doped ruthenium-based oxide catalyst (Co-RuO₂@350). This study employed a reduction-replacement strategy to prepare a carbon black-supported, trace-Co-doped RuO₂ catalyst. By modulating the electronic structure of the RuO₂ lattice and the interfacial hydrogen-bond network, the study achieved a synergistic enhancement of catalytic activity and stability during the acidic oxygen evolution reaction (OER).The dataset primarily includes data on the catalyst preparation process, electrochemical testing, structural and morphological characterization, and theoretical calculations. During sample preparation, Vulcan XC-72R conductive carbon black was used as the support. Co-Ru precursors were synthesized via a reduction-impregnation method, followed by calcination in air to obtain Co-RuO₂@T catalysts treated at different temperatures, with Co-RuO₂@350 serving as the primary subject of study. Testing methods such as XRD, SEM, TEM, HRTEM, SAED, EDS elemental mapping, and XPS were employed to obtain information on the catalyst’s structure and composition. XRD data were used to determine the material structure through phase matching and peak position analysis; TEM/HRTEM images were used to analyze particle size, lattice spacing, and microstructure; EDS mapping was used to analyze the spatial distribution of elements; and XPS data were processed via peak fitting to determine the chemical valence states of elements and surface composition. Major experimental equipment used in the preparation process included a constant-temperature magnetic stirrer, an ultrasonic cleaner, a vacuum oven, a muffle furnace, and electrochemical equipment.Electrochemical data were primarily obtained using a standard three-electrode system, with the catalyst’s oxygen evolution reaction performance tested in a 0.1 M HClO₄ acidic electrolyte. The tests employed a saturated calomel electrode as the reference electrode, a platinum foil as the counter electrode, and a glassy carbon electrode loaded with catalyst ink as the working electrode. Data on the catalyst’s activity, charge transfer performance, and long-term operational performance were obtained through linear sweep voltammetry (LSV), cyclic voltammetry (CV), electrochemical impedance spectroscopy (EIS), and stability testing. The data included polarization curves, current density–potential relationships, Tafel curves, charge transfer resistance, electrochemical active area, and constant-current stability test results. Among these, Co-RuO₂@350 exhibited an overpotential of 210 mV at a current density of 10 mA cm⁻² in 0.1 M HClO₄ and maintained stable operation for 100 h.Structural characterization data included results from X-ray diffraction (XRD), scanning electron microscopy (SEM), transmission electron microscopy (TEM), selected-area electron diffraction (SAED), energy-dispersive X-ray spectroscopy (EDS) mapping, and X-ray photoelectron spectroscopy (XPS). XRD data were used to analyze the crystalline phase structure of the catalyst, SEM/TEM data were used to analyze particle morphology and size, and XPS data were used to determine elemental composition and chemical valence states. The characterization results showed that Ru, Co, and O elements were uniformly distributed within the catalyst framework of Co-RuO₂@350, with a Co content of approximately 1.05 At%, confirming the precise doping of trace amounts of Co.In situ characterization data included in situ Raman spectroscopy, which was used to analyze the dynamic evolution of the interfacial hydrogen-bond network during the oxygen evolution reaction. By analyzing the Raman signals at different current densities, information on changes in the interfacial hydrogen-bonded water structure was obtained, including changes in the proportions of strongly hydrogen-bonded water (4-HB·H₂O), weakly hydrogen-bonded water (2-HB·H₂O), and free water (Free·H₂O).The theoretical calculation data were primarily derived from density functional theory (DFT) calculations. The calculations were performed using the VASP software, employing the RPBE functional to describe electron exchange and correlation effects, while accounting for spin polarization, the PAW method, and van der Waals corrections. Surface models of RuO₂ and Co-doped RuO₂ were constructed based on the rutile-phase RuO₂ (110) crystal plane and were used to calculate the changes in adsorption energy and free energy of key intermediates during the OER process.The electrolyzer data include LSV and stability curves. To further validate the application potential of Co-RuO₂@350 under real-world operating conditions, the catalyst was assembled into a proton exchange membrane water electrolyzer (PEMWE) for performance testing under operating conditions, with the aim of evaluating the potential of the Co-doped RuO₂ catalyst for industrial applications. The prepared Co-RuO₂@350 was used as the anode catalyst in the PEMWE, while a commercial Pt/C catalyst was employed as the cathode. All performance tests were conducted at 60 °C using deionized water as the electrolyte.The data files primarily include:(1) LSV, CV, EIS, Tafel curves, and stability test data from a three-electrode system;(2) XRD, SEM, TEM, HRTEM, SAED, and elemental mapping image files;(3) XPS spectral data and peak fitting results;(4) In situ Raman spectroscopy data;(5) DFT computational model structure files, calculation parameters, and free energy analysis data;(6) LSV and stability data for the electrolytic cell;Factors such as instrument accuracy, variability in sample preparation, differences in electrode loading, changes in the electrolyte environment, and data fitting errors may arise during experimental testing. Uniform testing conditions were applied throughout the electrochemical testing process, and iR compensation was performed to minimize the impact of external resistance.

• scidb https://doi.org/10.57760/sciencedb.j00124.000hbfirst seen 2026-09-10 05:33:36 · last seen 2026-09-21 05:54:26