Flexible switch between photocatalysis and electrocatalysis for CO2RR by stacking mode

Abstract

In recent years, a large amount of carbon dioxide (CO₂) emission has caused serious environmental pollution and energy crisis. Searching for the suitable materials for carbon dioxide reduction reaction (CO₂RR) is a key step to achieve environmentally friendly reduction of greenhouse gas emissions and achieve carbon neutrality. In this paper, the results show that the Boron Arsenide (BAs) monolayer has excellent electrocatalytic performance, and the limiting potential is only 0.27 V for CH₄ formation by electrocatalytic CO₂RR. Constructing BAs/PtTe₂ heterostructure greatly reduces the Gibbs free energy in the catalytic process, but the catalytic path is changed at the same time, and the limiting potential for the formation of CH₄ increases to 0.42 V. The interesting finding is that the BAs/PtTe₂ heterostructure can meet the demand of photocatalytic CO₂RR for producing CH₄. At the same time, the production of HCOOH is filtered out under photocatalysis due to its just-right band edges. Then, natural light can be used to complete the half-reaction of carbon dioxide reduction as a green and sustainable energy source. This study provides strategic insights for the design and development of catalysts for CO₂RR.