MULTI-DOPED BOROPHENE CATALYSTS WITH ENGINEERED DEFECTS FOR CO2 REDUCTION: A DFT STUDY

Abstract

Carbon dioxide reduction reaction (CO2RR) to convert carbon dioxide (CO2) into value-added products via the electrochemical method is a conducive way to tackle the hazard of high CO2 emissions, aiding in sustainable development. The synthesis of highly efficient catalysts, however, is a major challenge. In this context, the supported metal clusters exhibit high selectivity and efficiency compared to a single-atom catalyst. The present DFT study reports a novel dual chromium-anchored tri-vacancy borophene (Cr2/TV-β12) electrocatalyst, which shows high selectivity, stability, and conductivity for CO2RR. A vacancy defect was introduced in β12 borophene to create a tri-vacancy and prepare 21 different electrocatalysts. The binding energy of CO2 on each of the electrocatalysts was computed. Density functional theory simulation results revealed that Cr2/TV-β12 electrocatalyst adsorbs and activates CO2 efficiently. The limiting potential for CO2RR was evaluated to be -0.45 V, with the main product being formaldehyde. The catalyst favored CO2 reduction over hydrogen evolution reaction energetically. The usual problem of carbon monoxide poisoning encountered in CO2 reduction was also assessed and a high resistance against the same was established. At the outset, the research revealed that dual atomdoped tri-vacancy β12 borophene has tremendous potential to be utilized as an efficient catalyst for CO2RR.