Jie Gao

Data-Driven and Molecular Simulation Insights into the Synergistic Mechanisms of Pore Structure and Surface Chemistry in CO2 Capture by Biochar

The CO2 adsorption performance of biochars is governed by its pore structure, surface chemistry, and adsorption conditions, yet the relative contributions of these factors across different pressure ranges remain unclear. Here, we developed an integrated framework combining machine learning, molecular simulation, and...