Jun Li, Fengyu Cheng, Lei Ni, Zhihao Zhao, Mingxia Zhang
The CO2 conversion mediated by low-valent main group compounds represents a sustainable strategy for carbon neutrality. Herein, we present a comprehensive DFT study of the reactivity of two kinetically persistent isomers of aluminum germylenoid (H2GeAlCl3) toward CO2. Unlike previous studies focusing on monomeric species, we elucidate how the geometric configuration dictates the divergent reaction pathways. Five distinct channels leading to two valuable products (CO and HCOOH) were mapped on the potential-energy surface. Crucially, we identified that the three-membered-ring isomer exhibited the lowest barrier for the formation of HCOOH within the present computational model, establishing it as the kinetically preferred pathway (Path C).