Insights into Application Research of the Density Functional Theory in Iron Sulfur Compounds: A Bibliometric Mapping Analysis

To more accurately grasp the current status and trends in the density functional theory (DFT) study of iron sulfur compounds, this paper presents a bibliometric analysis of 821 documents from 2000 to 2023. The literature source is the Web of Science (WOS) core data set. The results show that China is the country with the highest publication volume (247, 30.09%). The highest number of total citations is for the USA (8360). The field primarily involves the three disciplinary categories of Chemistry Physical (322, 39.22%), Chemistry Multidisciplinary (194, 23.62%), and Materials Science Multidisciplinary (177, 21.55%). There is an increasing trend in publications and total citations per year. Quantum chemical analysis, chemical structure analysis of crystal surfaces of iron sulfur compounds, and the effect mechanism of iron-sulfur clusters on enzyme-catalyzed reactions are the knowledge base in the field. The current research hotspots are mainly in four areas: DFT calculations of iron sulfur compounds properties, the redox properties of iron-sulfur clusters, the calculation of iron sulfur compounds electronic structures, and the research on the surface adsorption mechanism of iron sulfur compounds. The number of occurrences of the keyword FeS2 has increased significantly over time, followed by the variation of "adsorption" and "pyrite," which are also more apparent. Oxidative adsorption behavior studies of iron sulfide compounds on environmental water and oxygen are the research frontier. This study can help readers to quickly understand this field's research status and development trend and provide a guideline for research in the future.