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.

发现用于捕获CO ₂的高性能材料对于缓解严峻的气候变化（例如全球变暖）至关重要。在这项研究中，使用第一原理理论方法评估了Mg ₂ MO ₄（M = Si，V和Ge）的CO ₂捕集性能。在所研究的三种化合物中，Mg ₂ VO ₄显示出可以吸收CO ₂的最高临界温度。每种化合物的临界温度随着Mg ₂ MO ₄的M位的鲍林电负性的降低而增加。Mg ₂ SiO的CO ₂捕集温度要求P = 0.1 bar时的₄为T <312 K，而P = 10 bar时的Mg ₂ VO ₄则为T <609K。这表明Mg ₂ SiO ₄和Mg ₂ VO ₄可在捕集后有效捕集CO ₂。燃烧和预燃烧过程。