Phase change material integrated core–shell catalyst for in situ thermal control in methanol synthesis from syngas

Abstract A model‐guided core–shell catalyst design is presented for methanol synthesis, featuring a phase change material (PCM) core encapsulated by a Cu–Zn–AlO (CZA) catalytic shell. The PCM enables in situ thermal management by absorbing reaction heat at its melting point, mitigates the kinetic decline at high temperatures and therefore avoids low conversion, prevents hot spots, and stabilizes the reaction temperature. A two‐dimensional axisymmetric, non‐isothermal packed‐bed reactor model (COMSOL 6.3) was developed for a 10 g system. Simulations evaluate three PCM candidates, that is, LiNO, 9 wt% LiCl + 91 wt% LiNO, and commercial H250, with melting points near 244–250°C. Results indicate that CO conversion can increase from 34.4% to 52.4%, and methanol production can improve by 69% compared to a conventional packed‐bed reactor. Beyond methanol synthesis, the PCM‐integrated core–shell concept provides a scalable approach for thermal control in exothermic reactions, improving reactor efficiency and safety.