Exploration of molybdenum oxide precursors: a theoretical study of MoxOy (x = 1–10) clusters

Abstract

Transition metal oxides are essential in the synthesis of 2D transition metal-based materials. This study focuses on molybdenum oxide clusters (Mo_xO_y, where x = 1, 2, …, 10) to investigate their stability in varying chemical environments. By integrating density functional theory and a particle swarm optimization algorithm, we evaluated 2133 unique Mo_xO_y cluster structures, identifying 211 most stable isomers, and constructed a comprehensive database of stable configurations. Notably, monocyclic ring-shaped structures with an oxygen-to-molybdenum ratio of 3 : 1 were found to be stable across a wide range of chemical potentials. Our findings elucidate the stability trends and structural evolution mechanisms of Mo_xO_y clusters, enhancing the understanding of molybdenum oxide precursors. This research provides valuable insights into the controlled synthesis of high-quality 2D transition metal-based materials and sheds light on other transition metal oxide precursors.