Ferroelectric Polarization and Single-Atom Catalyst Synergistically Promoting CO₂ Photoreduction of CuBiP₂Se₆

Abstract

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.

Origin of the Improved Photoelectrochemical and Photocatalytic Activity in a ZnO-TiO2 Nanohybrid Revealed by Experimental and Density Functional Theory Studies

“…The current energy demand around the globe has intensified the research for clean and renewable energy technologies that can directly abate the continuous deterioration of the environment by achieving zero CO 2 emissions. − In this context, the utilization of solar energy for photocatalysis and photoelectrochemical (PEC) water splitting has attracted an extensive amount of research interest. − In recent times, scientists have focused on photoactive metal oxides as emerging materials owing to their low cost, facile synthesis, and long-term stability. − In the past few years, there has been an enormous amount of interest in the development of heterojunction-based composite materials, with enhanced photoactivity and redox ability. , It has been reported that the selection of materials for heterojunction formation based on their respective band edge positions is crucial to achieve favorable charge carrier dynamics. , In a typical PEC system, the hydrogen evolution reaction (HER) occurs at the photocathode [H + /H 2 at 0 V vs the reversible hydrogen electrode (RHE)], while the photoanode is responsible for the oxygen evolution reaction (OER, O 2 /H 2 O at 1.23 V vs the RHE) . Both photocatalysis and PEC water splitting involve the generation of electrons and holes under light, followed by their transport to the surface.…”