Bulk and Surface Engineering of MoO2 Nanoreactors for Boosting Electrocatalytic Water Splitting

Abstract

Electrocatalytic water splitting represents a green technology for efficient hydrogen production, with its core challenge lying in the development of highly efficient, stable, and low-cost electrocatalysts. Molybdenum dioxide (MoO2) has garnered considerable attention due to its metallic-like high electrical conductivity and the intrinsic adsorption and activation capabilities of its surface-exposed Mo sites towards H+, O2, and H2O, making it a promising candidate for electrocatalytic water splitting with significant research value and application potential. This review summarizes recent advances in the synthesis methods, bulk and surface modification strategies for MoO2 nanoreactors, which have been employed to enhance their intrinsic catalytic activity. By integrating in situ characterization techniques with density functional theory (DFT) calculations, the review comprehensively elucidates the dynamic structural evolution and mechanistic insights of MoO2 nanoreactors during the catalytic process, providing a theoretical foundation for the rational design of MoO2 nanoreactors. The goal is to develop high-performance MoO2-based electrocatalysts through bulk and surface engineering to enhance efficient and sustainable hydrogen energy production, thereby offering theoretical insights into electrocatalytic water splitting.