Engineered 2D Metal Oxides for Photocatalysis as Environmental Remediation: A Theoretical Perspective

Modern-day society requires advanced technologies based on renewable and sustainable energy resources to meet environmental remediation challenges. Solar-inspired photocatalytic applications such as water splitting, hydrogen evolution reaction (HER), and carbon dioxide reduction reaction (CO2RR) are unique solutions based on green and efficient technologies. Considering the special electronic features and larger surface area, two-dimensional (2D) materials, especially metal oxides (MOs), have been broadly explored for the abovementioned applications in the past few years. However, their photocatalytic potential has not been optimized yet to the level required for practical and commercial applications. Among many strategies available, defect engineering, including cation and anion vacancy creations, can potentially boost the photocatalytic performance of 2D MOs. This mini-review covers recent advancements in 2D engineered materials for various photocatalysis applications such as H2O2 oxidation, HER, and CO2RR for environmental remediation from theoretical perspectives. By thoroughly addressing the fundamental aspects, recent developments, and associated challenges—the author’s recommendations in compliance with future challenges and prospects will pave the way for readers.