First-principles evaluation of the potential of using Mg2SiO4, Mg2VO4, and Mg2GeO4 for CO2 capture

Discovering high-performance materials for CO2 capture is essential for mitigating severe climate change, such as global warming. In this study, the CO2 capture performance of Mg2MO4 (M = Si, V, and Ge) was assessed using a first-principles theoretical approach. Among the three compounds investigated, Mg2VO4 showed the highest critical temperature that CO2 could be absorbed. The critical temperature of each compound increased with decreasing Pauling electronegativity of the M site of Mg2MO4. The temperature requirement for CO2 capture of Mg2SiO4 at P = 0.1 bar was T < 312 K and that of Mg2VO4 at P = 10 bar was T < 609 K. This suggests that Mg2SiO4 and Mg2VO4 are effective in capturing CO2 at post-combustion and pre-combustion processes, respectively.