Publications

First-principles microkinetic modeling with realistic surface coverages provides a more accurate description of CO₂ methanation on Ni catalysts than conventional low-coverage DFT models. A dual-site model shows that H- and OH-assisted COx activation lowers barriers and that CO forms as an...

A novel chemical looping strategy is proposed to enhance CO₂ utilization via methanation, enabling the production of high-purity CH₄. The process relies on a temperature-swing system using MgO as a CO₂ sorbent: CO₂ is captured at low temperature, then released at higher temperature and directly...