On the Role of Alkali‐Metal‐Like Superatom Al<sub>12</sub>P in Reduction and Conversion of Carbon Dioxide
Xiaoling Zhang, Li Zhang, Ya‐Ling Ye, Xiang‐Hui Li, Bi‐Lian Ni, Ying Li, Wei‐Ming Sun
Abstract
Abstract Developing efficient catalysts for the conversion of CO 2 into fuels and value‐added chemicals is of great significance to relieve the growing energy crisis and global warming. With the assistance of DFT calculations, it was found that, different from Al 12 X (X=Be, Al, and C), the alkali‐metal‐like superatom Al 12 P prefers to combine with CO 2 via a bidentate double oxygen coordination, yielding a stable Al 12 P( η 2 ‐O 2 C) complex containing an activated radical anion of CO 2 (i.e., CO 2 .− ). Thereby, this compound could not only participate in the subsequent cycloaddition reaction with propylene oxide but also initiate the radical reaction with hydrogen gas to form high‐value chemicals, revealing that Al 12 P can play an important role in catalyzing these conversion reactions. Considering that Al 12 P has been produced in laboratory and is capable of absorbing visible light to drive the activation and transformation of CO 2 , it is anticipated that this work could guide the discovery of additional superatom catalysts for CO 2 transformation and open up a new research field of superatom catalysis.