Data for: Competitive and Cooperative Effects of Chloride on Palladium(II) Adsorption to Iron (Oxyhydr)oxides: Implications for Mobility During Weathering

Data package for manuscript "Competitive and Cooperative Effects of Chloride on Palladium(II) Adsorption to Iron (Oxyhydr)oxides: Implications for Mobility During Weathering" by Emily G. Wright, Xicheng He, Elaine D. Flynn, Daniel E. Giammar, and Jeffrey G. Catalano. The manuscript will be submitted to Geochimica et Cosmochimica Acta. This dataset contains adsorption results from experiments designed to investigate the effect of chloride on Pd(II) adsorption to hematite and 2-line ferrihydrite. This includes lab experiments reacting suspensions of the minerals with various amounts of Pd and chloride at pH 4. We also characterized adsorbed Pd with X-ray absorption fine structure spectroscopy.

The file "Wright2024_PdAds_data.csv" contains the target starting Pd concentration (uM), final aqueous Pd and associated error (in uM), calculated adsorbed Pd and associated error (in umol/m2), aqueous chloride (mM), final pH, mineral concentration/loading (in g/L), and the calculated activity of the Pd++ aqueous species (not calculated for pH 3 samples or mineral free controls). Associated mineral-free controls (mineral loading = 0 g/L) are included; the aqueous Pd error was not calculated. These data appear in Figures 1, 2, 4, 7, S2, S3, S8, and S9 and Tables 1 and S2 in the associated manuscript.

The file "Wright2024_MineralBatches_data.csv" contains the mineral identity and BET specific surface area (in m2/g) for every mineral batch used in experiments. These data appear in Table S1 in the associated manuscript.

The file "Wright2024_XRD_data.csv" contains the powder X-ray diffraction patterns of synthesized batches of hematite and 2-line ferrihydrite. Labels starting with "H" were hematite samples; labels starting with "F" were 2-line ferrihydrite samples. Note that the data were collected under variable conditions that are detailed in the manuscript. These data appear in Figure S1 in the associated manuscript.

The file "Wright 2024_ZetaPotential_data.csv" contains the measured zeta potentials for samples of hematite (batch H4) and ferrihydrite (batch F2) at pH 4 in the presence of varying amounts of sodium chloride. Chloride was not measured in these samples. These data appear in Table 2 in the associated manuscript.

The file "Wright2024_XAFSSamples_data.csv" contains the specific mineral batch, measured final aqueous Pd (in uM), measured final aqueous chloride (in mM), and estimated adsorbed Pd (in umol/m2) of all XAFS samples. These data appear in Tables 3 and S4 in the associated manuscript.

The file "Wright2024_XAFS_data.csv" contains the normalized XAFS spectra of samples of Pd adsorbed to hematite and 2-line ferrihydrite at varying chloride concentrations, as well as reference materials PdO and PdCl2. See "Wright2024_XAFSSamples_data.csv" for a guide to sample names for experimental samples. H05h is equivalent to H0.5h and F05h is equivalent to F0.5h. These data appear in Figures 5, S4, S5, and S6 in the associated manuscript.

本数据集对应投稿至《Geochimica et Cosmochimica Acta（地球化学与宇宙化学学报）》的论文《Competitive and Cooperative Effects of Chloride on Palladium(II) Adsorption to Iron (Oxyhydr)oxides: Implications for Mobility During Weathering》，作者为Emily G. Wright、Xicheng He、Elaine D. Flynn、Daniel E. Giammar及Jeffrey G. Catalano。

本数据集包含旨在探究氯化物（chloride）对钯(II)（Pd(II)）在赤铁矿（hematite）和2线水铁矿（2-line ferrihydrite）上吸附行为影响的实验吸附结果：实验在pH=4条件下，将不同浓度的Pd与氯化物分别与矿物悬浮液进行反应；同时采用X射线吸收精细结构光谱（X-ray absorption fine structure spectroscopy, XAFS）对吸附态Pd进行表征。

文件"Wright2024_PdAds_data.csv"包含以下数据：目标初始Pd浓度（单位：μM）、最终水相Pd浓度及对应误差（单位：μM）、计算得到的吸附态Pd浓度及对应误差（单位：μmol/m²）、水相氯化物浓度（单位：mM）、最终pH值、矿物浓度/负载量（单位：g/L），以及计算得到的Pd²⁺水相物种活度（pH=3的样品及无矿物对照未计算该活度）。数据集包含无矿物对照样品（矿物负载量=0 g/L），但未计算其水相Pd的对应误差。上述数据对应论文中的图1、2、4、7、S2、S3、S8、S9以及表1和表S2。

文件"Wright2024_MineralBatches_data.csv"包含实验所用全部矿物批次的矿物种类及BET（Brunauer-Emmett-Teller）比表面积（单位：m²/g），对应论文表S1。

文件"Wright2024_XRD_data.csv"包含合成赤铁矿和2线水铁矿批次的粉末X射线衍射（X-ray diffraction, XRD）图谱。其中以"H"开头的标记为赤铁矿样品，以"F"开头的标记为2线水铁矿样品。需注意，数据采集于不同实验条件，详细信息见论文。该数据集对应论文图S1。

文件"Wright 2024_ZetaPotential_data.csv"包含在pH=4条件下，添加不同浓度氯化钠的赤铁矿（批次H4）和水铁矿（批次F2）样品的实测zeta电位（zeta potential）。此类样品未检测氯化物含量，该数据集对应论文表2。

文件"Wright2024_XAFSSamples_data.csv"包含所有XAFS样品的具体矿物批次、实测最终水相Pd浓度（单位：μM）、实测最终水相氯化物浓度（单位：mM）以及估算的吸附态Pd浓度（单位：μmol/m²），对应论文表3和表S4。

文件"Wright2024_XAFS_data.csv"包含不同氯化物浓度下吸附于赤铁矿和2线水铁矿的Pd样品，以及参比材料PdO和PdCl₂的归一化XAFS光谱。实验样品的命名规则详见"Wright2024_XAFSSamples_data.csv"。其中H05h等价于H0.5h，F05h等价于F0.5h。上述数据对应论文中的图5、S4、S5、S6。