Evaluating the Role of Metastable Surfaces in Mechanochemical Reduction of Molybdenum Oxide.

ABSTRACT: Mechanochemistry and mechanocatalysis are gaining increasing attention as environmentally friendly chemical processes because of their solvent-free nature and scalability. Significant effort has been devoted for studying continuum-scale phenomena in mechanochemistry, such as temperature and pressure gradients, but the atomic-scale mechanisms remain relatively unexplored. In this work, we focus on the mechanochemical reduction of MoO₃ as a case study. We use experimental techniques to determine the mechanochemical reduction conditions and density functional theory (DFT) simulations to establish an atomistic framework for identifying the metastable surfaces that are most likely to enable this process. Our results show that metastable surfaces can significantly lower or remove ther

SUBMITTER: Yu NK 

PROVIDER: S-EPMC11775685 | biostudies-literature | 2025 Jan

REPOSITORIES: biostudies-literature