表面配位分子层钝化铜的氧化
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本数据集主要面向表面配位分子层钝化铜的氧化研究，主要记录了以下信息： 1-甲酸根修饰的铜箔防腐性能测试——使用 Moticam 2000 2.0 M 像素相机或 Nikon EclipseTi-U 以反射模式使用 Ample Scientific 3.0 M 像素相机或共聚焦，在 Olympus BH2-UMA 上以反射模式记录不同 Cu 样品表面的光学显微镜图像，观察宏观样品腐蚀情况。采用显微拉曼技术分析钝化前后样品的腐蚀产物分析。扫描电子显微镜分析钝化前后样品腐蚀后的铜箔表面形貌和粗糙度 2-STMAFM测试表面精细结构——STM /AFM实验使用组合的原子力显微镜AFM / STM 系统（Createc，Germany）在5 K，<5×10-9 Pa压力下进行。柔性探针 - 粒子尖端模型的以下参数：有效横向刚度 k = 0.25 N/m，有效原子半径 Rc =1.748。 3-X射线光电子能谱——原位XPS：XPS和X射线诱导的俄歇电子能谱分析使用Thermo Fisher Scientific ESCALAB 250Xi光谱仪进行，聚焦单色Al Kα辐射(1486.6 eV;150 W;辐照面积直径500 μm)。 4-傅里叶变换红外光谱——ATR-FTIR模式，在Nicolet is 10 FTIR光谱仪(Thermo Scientific Corporation)记录4000-650 cm-1的固体样品的红外光谱。拉曼光谱在XploRA(Jobin Yvon-Horiba，France)共聚焦拉曼显微镜上获得。 5-扫描电子显微镜图——使用德国ZEISS SIGMA扫描电子显微镜进行形貌观察，电压为10-20 kV。粉末样品分散于乙醇后，滴加到硅片上观察。铜箔样品，粘贴在导电胶上观察。 6-透射电子显微镜图——图像在JEOL 200F上进行采集，电子加速电压为200 kV。环形明场像annular-bright-field (ABF)采集的辐照角度为25 mrad，探针电流为100 pA，单像素点采集的积分时间为10 ms。ABF和HAADF采集的角度分别为12 -25 mrad和90 – 250 mrad。 7-程序升温脱附-质谱联用原位实验——在TPD-TOF分析仪上进行。升温速率5 ℃/min，由室温至800 ℃。TOF分析：紫外灯电离，光子能量为10.6 eV。 8-导电和导热性测试——采用CHI 760E电化学工作站测量Cu样品的电阻率。在LFA Nanoflash 467 Light闪光设备上测量Cu箔的导热性。 9-接触角测试数据——使用配备有分配针（VICI Precision Sampling，CA，USA）的Ramé-Hart M500数字测角仪测量不同Cu样品的接触角。 轴对称液滴形状分析曲线(ADSA-P)方法用于估计水滴在固体表面上的接触角。 10-理论计算模型原子坐标——使用Vienna ab initio仿真包(VASP 5.3.5)在PBE水平上进行自旋极化计算。价电子由截面能量为400 eV的平面波基组描述，核心电子被投影仪增强波(PAW)赝势取代。
This dataset is primarily designed for studies on the oxidation of copper passivated by surface-coordinated molecular layers, and documents the following information: 1. Corrosion resistance test of formate-modified copper foils: Optical microscope images of different Cu sample surfaces were recorded in reflection mode using either a Moticam 2000 2.0 MP camera, Nikon EclipseTi-U, an Ample Scientific 3.0 MP camera, or a confocal system on an Olympus BH2-UMA, to observe the macroscopic corrosion status of the samples. Micro-Raman spectroscopy was utilized to analyze the corrosion products of the samples before and after passivation. Scanning electron microscopy (SEM) was employed to characterize the surface morphology and roughness of the corroded copper foils before and after passivation. 2. STM/AFM test for surface fine structure: STM/AFM experiments were conducted using a combined atomic force microscopy (AFM)/scanning tunneling microscopy (STM) system (Createc, Germany) at 5 K and under a pressure of <5×10⁻⁹ Pa. The parameters for the flexible probe-particle tip model are as follows: effective transverse stiffness k = 0.25 N/m, effective atomic radius Rc = 1.748. 3. X-ray photoelectron spectroscopy (XPS): In-situ XPS and X-ray-induced Auger electron spectroscopy analyses were performed using a Thermo Fisher Scientific ESCALAB 250Xi spectrometer, with focused monochromatic Al Kα radiation (1486.6 eV; 150 W; irradiation area diameter: 500 μm). 4. Fourier-transform infrared spectroscopy (FTIR): Measurements were conducted in attenuated total reflection-FTIR (ATR-FTIR) mode using a Nicolet iS10 FTIR spectrometer (Thermo Scientific Corporation) to record the infrared spectra of solid samples within the wavenumber range of 4000–650 cm⁻¹. Raman spectra were acquired on a XploRA confocal Raman microscope (Jobin Yvon-Horiba, France). 5. Scanning electron microscopy (SEM) images: Morphological observations were carried out using a ZEISS SIGMA scanning electron microscope (Germany) with an acceleration voltage of 10–20 kV. Powder samples were dispersed in ethanol, dropped onto silicon wafers, and then observed. Copper foil samples were attached to conductive adhesives for observation. 6. Transmission electron microscopy (TEM) images: Images were acquired on a JEOL 200F with an electron acceleration voltage of 200 kV. For annular-bright-field (ABF) imaging, the irradiation angle was 25 mrad, the probe current was 100 pA, and the integration time for single-pixel acquisition was 10 ms. The acquisition angle ranges for ABF and high-angle annular dark-field (HAADF) imaging were 12–25 mrad and 90–250 mrad, respectively. 7. In-situ temperature-programmed desorption-mass spectrometry (TPD-MS) coupled experiments: Experiments were performed on a TPD-TOF analyzer. The heating rate was 5 ℃/min, from room temperature up to 800 ℃. For TOF analysis, ultraviolet lamp ionization was used with a photon energy of 10.6 eV. 8. Electrical and thermal conductivity tests: The resistivity of Cu samples was measured using a CHI 760E electrochemical workstation. The thermal conductivity of copper foils was measured on a LFA Nanoflash 467 Light flash apparatus. 9. Contact angle test data: The contact angles of different Cu samples were measured using a Ramé-Hart M500 digital goniometer equipped with a dispensing needle (VICI Precision Sampling, CA, USA). The axisymmetric drop shape analysis-profile (ADSA-P) method was employed to estimate the contact angles of water droplets on solid surfaces. 10. Atomic coordinates of theoretical calculation models: Spin-polarized calculations were performed at the PBE functional level using the Vienna Ab initio Simulation Package (VASP 5.3.5). Valence electrons were described by a plane-wave basis set with a cutoff energy of 400 eV, and core electrons were replaced by projector-augmented wave (PAW) pseudopotentials.
