The mechanistic role of Pb/Zn-organic compounds in MVT mineralization: Insights from geochemical experiments

The Supplementary Material accompanying this manuscript includes detailed experimental protocols, complete datasets, and additional figures to support the findings presented in the main text. Specifically, it contains:
Tables S1.1–S1.3: Complete datasets for Soxhlet extraction experiments (mass variations, metal depletion results with standard deviations), group component analyses (saturated hydrocarbons, aromatic hydrocarbons, resins, asphaltenes), and Pb isotope measurements (²⁰⁶Pb/²⁰⁴Pb, ²⁰⁷Pb/²⁰⁴Pb, ²⁰⁸Pb/²⁰⁴Pb with U/Th contents)
Tables S2.1–S2.3: Full DFT calculation outputs, including optimized geometries, Gibbs free energies (G), total electronic energies (E), binding energies (ΔE), solvation-corrected thermodynamic parameters for all Pb²⁺/Zn²⁺-acetate complexes (n = 1–4), chloride complexes, and apparent stability constants (logK)
Table S3.1: PHREEQC simulation results showing quantitative metal speciation (PbCH₃COO⁺, Pb(HS)₂, ZnCH₃COO⁺, ZnCl₄²⁻) under varying acetate concentrations (1, 10, and 50 mM) at 110°C, pH 6.0, and 3000 mM NaCl
Figures S1–S3: Additional plots including correlation diagrams between organic matter composition and metal depletion efficiency, detailed Pb isotope mixing models, and sensitivity analysis for PHREEQC simulations under varying pH and temperature conditions
Supplementary Text S1–S3: Detailed descriptions of experimental procedures (Soxhlet extraction protocols, group component separation methods), DFT calculation methods (geometry optimizations, frequency calculations, SMD solvation corrections), and complete PHREEQC model setup with input files and sensitivity analysis