Immobilization of CO₂ at Room Temperature Using the Specific Sub‐NM Space of 1D Uneven‐Structured C₆₀ Polymer Film

Abstract Immobilization and reuse of CO₂ are urgent tasks for sustaining the global environment. Here it is demonstrated that CO₂ can be immobilized by reaction with H₂O at room temperature (RT) in the specific sub‐nm space of 1D uneven‐structured C₆₀ polymer (1D polymer) film, even though the reaction does not occur at RT in the gas phase (activation energy: 2 eV). First‐principles calculations reveal that the CO₂ molecule is stacked as a bridge between the concave portions of adjacent 1D polymer frameworks via locally induced Coulomb interactions. Such induced charge polarization activates CO₂ both by weakening its double‐bonds and by lowering its lowest unoccupied molecular orbital energy due to the bending motion. In addition, the flexible π orbitals of the 1D polymer provide the optimal Coulomb field to stabilize the transition state of the CO₂ + H₂O reaction remarkably. These factors work together to make the reaction possible at RT.