2020级本科生韩同英同学文章“Exploration of molybdenum oxide precursors: a theoretical study of MoxOy (x = 1–10) clusters”被 Physical Chemistry Chemical Physics 杂志（SCI二区，IF = 2.9）接收。韩同英同学是第一作者，赵文老师和郭文跃教授为共同通讯作者。
Transition metal oxides are essential in the synthesis of 2D transition metal-based materials. This study focuses on molybdenum oxide clusters (MoxOy, 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 MoxOy 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 MoxOy 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.
