A comprehensive bibliometric exploration of computational research on zeolitic-imidazolate frameworks over two decades

Abstract The computational exploration of zeolitic-imidazolate frameworks (ZIFs) represents a paradigm shift in materials science, offering profound insights into the design and application of these versatile materials. This study undertakes a bibliometric analysis of 1529 articles from Scopus over the past 20 years to examine the growth and collaboration patterns of ZIFs and computational studies. To elucidate the evolutionary trajectory of ZIF research, this study employed methods such as descriptive statistics, co-authorship analysis, and keyword co-occurrence analysis, alongside calculations of citation metrics and bibliometric visualization using VOSviewer. This study highlights a significant expansion in the field, as evidenced by the increase from 0 publications in 2005 to 319 in 2024, indicating a rapid phase of development. China was the most prolific contributor, with 832 articles, led by the Beijing University of Chemical Technology and highlighted by Jiang J from the National University of Singapore. Highly cited studies span gas adsorption and separation, catalysis, and structural simulations, reflecting the interdisciplinary impact of ZIFs. In addition to mapping the evolution of the field, this review addresses current methodological challenges, including inconsistencies in force fields and limitations in the modeling flexibility. This review outlines opportunities for future progress, including machine learning-assisted simulations, multiscale modeling, and the development of standardized computational protocols. By consolidating bibliometric evidence and scientific insights, this review provides a comprehensive overview of computational ZIF research. This highlights the directions that will shape the next generation of ZIF-based materials.