Evaluating the Role of Metastable Surfaces in Mechanochemical Reduction of Molybdenum Oxide
Year: 2024
Type: article
Abstract: High Resolution Image Download MS PowerPoint Slide 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 MoO 3 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 thermodynamic barriers for surface reduction and that kinetic energy from milling can facilitate the formation of metastable surfaces that have high surface fracture energies and are not thermally accessible. These findings indicate that metastable surfaces are an important aspect of mechanochemistry along with hot spots and other continuum-scale phenomena.
Source: JACS Au
Authors: Neung-Kyung Yu, Letícia F. Rasteiro, Van Son Nguyen, Kinga M. Gołąbek, Carsten Sievers, Andrew J. Medford
Institution: Georgia Institute of Technology
Language: English
Subfield: Mechanical Engineering
Field: Engineering
Domain: Physical Sciences
Open Access status: gold
Estimated APC paid: $3,500
Awards: G1285306620, G1847291448, G241279073, G3262563802, G357145406, G406793873, G4093156202, PRODUCTION OF HIGHER ALCOHOLS FROM METHANE OVER NIO/CEXZR1-XO2 CATALYSTS, G5765906131, G5902480200, G6965541988, PRODUCTION OF HIGHER ALCOHOLS FROM METHANE OVER NIO/CEXZR1-XO2 CATALYSTS, G7388238781, G7463374569
OpenAlex ID: W4404496465