Mu Jie, Wang Jianhai, Ji Wenjing, Wei Ze, Yang Dingding, Liu Hui
Zhejiang Key Laboratory of Safety Engineering and Technology Research, Zhejiang Academy of Emergency Management Science, Hangzhou 310012, China.
College of Energy Environment and Safety Engineering, China Jiliang University, Hangzhou 310018, China.
ACS Omega. 2024 Nov 12;9(47):46679-46697. doi: 10.1021/acsomega.4c06796. eCollection 2024 Nov 26.
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 FeS 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.
为更准确地把握铁硫化合物密度泛函理论（DFT）研究的现状和趋势，本文对2000年至2023年的821篇文献进行了文献计量分析。文献来源为科学网（WOS）核心数据集。结果表明，中国是发文量最高的国家（247篇，占30.09%）。总被引次数最多的是美国（8360次）。该领域主要涉及化学物理（322篇，占39.22%）、化学多学科（194篇，占23.62%）和材料科学多学科（177篇，占21.55%）这三个学科类别。每年的发文量和总被引次数都呈上升趋势。量子化学分析、铁硫化合物晶体表面的化学结构分析以及铁硫簇对酶催化反应的作用机制是该领域的知识基础。当前的研究热点主要集中在四个方面：铁硫化合物性质的DFT计算、铁硫簇的氧化还原性质、铁硫化合物电子结构的计算以及铁硫化合物表面吸附机制的研究。关键词FeS的出现次数随时间显著增加，其次是“吸附”和“黄铁矿”的变化，也较为明显。硫化铁化合物在环境水和氧气上的氧化吸附行为研究是研究前沿。本研究有助于读者快速了解该领域的研究现状和发展趋势，并为未来的研究提供指导。
