Theory‐oriented Synthesis of 2D/2D BiVO<sub>4</sub>/MXene Heterojunction for Simultaneous Removal of Hexavalent Chromium and Methylene Blue
Peng Liu, Jianhong Yi, Rui Bao, Heng Zhao
Abstract
Abstract Precise catalyst discovery by theoretical calculation is currently providing novel and promising approach to fine design and fabricate efficient photocatalysts. We demonstrated a possibility of designing 2D/2D BiVO 4 /MXene heterojunction with excellent charge separation efficiency by density functional theory (DFT) and realized the preparation by hydrothermal method based on the theoretical results. As expected, the as‐constructed composites exhibited an unprecedented photocatalytic activity for simultaneous removal of hexavalent chromium (83.6 %) and methylene blue (88.7 %) within 120 minutes under visible light by photogenerated electrons and holes respectively, which were 2.17‐ and 3.67‐times compared with pristine BiVO 4 . This significant improvement is ascribed to the strong interfacial interaction within the unique 2D/2D heterojunction, which greatly improves the lifetime of charge carriers by reducing the recombination and shortening the transmission distance. The present work demonstrates a good example to firstly design reasonable catalyst by theoretical calculation and then efficiently improve the activity for environment remediation by solar‐light driven photocatalysis.