Computational Chemistry Insights into Pollutant Behavior During Coal Gangue Utilization

Coal serves as the primary energy source for China, with production anticipated to reach 4.76 billion tons in 2024. However, the mining process generates a significant amount of gangue, with approximately 800 million tons produced in 2023 alone. Currently, China faces substantial gangue stockpiles, characterized by a low comprehensive utilization rate that fails to meet the country’s ecological and environmental protection requirements. The environmental challenges posed by the treatment and disposal of gangue are becoming increasingly severe. This review employs bibliometric analysis and theoretical perspectives to examine the latest advancements in gangue utilization, specifically focusing on the application of computational chemistry to elucidate the structural features and interaction mechanisms of coal gangue, and to collate how these insights have been leveraged in the literature to inform its potential utilization routes. The aim is to promote the effective resource utilization of this material, and key topics discussed include evaluating the risks of spontaneous combustion associated with gangue, understanding the mechanisms governing heavy metal migration, and modifying coal byproducts to enhance both economic viability and environmental sustainability. The case studies presented in this article offer valuable insights into the gangue conversion process, contributing to the development of more efficient and eco-friendly methods. By proposing a theoretical framework, this review will support ongoing initiatives aimed at the sustainable management and utilization of coal gangue, emphasizing the critical need for continued research and development in this vital area. This review uniquely combines bibliometric analysis with computational chemistry to identify new trends and gaps in coal waste utilization, providing a roadmap for future research.