Ferroelectric Polarization and Single-Atom Catalyst Synergistically Promoting CO 2 Photoreduction of CuBiP 2 Se 6 .

Further improving the activity and selectivity of photocatalytic CO 2 reduction remains a challenge. Herein, we propose a new strategy for synergistically promoting photocatalytic CO 2 reduction by combining two-dimensional (2D) ferroelectric polarization and single-atom catalysis. Our calculations showed that the ferroelectric polarization of CuBiP 2 Se 6 provides the internal driving force for the separation and migration of photogenerated carriers, which provides a prerequisite for enhancing the photocatalytic efficiency. In addition, the introduction of single Ag atoms can act as an electron reservoir to significantly modify the bonding configurations on the surface through proper static electron transfer, thus effectively promoting the adsorption and activation of CO 2 molecules. More importantly, we found that switching the ferroelectric polarization can synergistically optimize the limiting potential as well as control the final products. This study provides a new approach for enhancing the catalytic activity and selectivity of photocatalytic CO 2 reduction.