In the pursuit of carbon peak and neutrality targets,China's significant reliance on coal as a primary energy source requires on-going focus on its clean and efficient utilization.Quantum chemistry,a theoretical method used to analyze microstructure and mechanisms,has played a crucial role in coal chemistry research.By providing microscopic information,quantum chemistry has facilitated the develop-ment of clean and efficient coal utilization technology.This review aimed to summarize the application of quantum chemistry in optimizing the molecular structure of coal models,studying reaction mechanisms,and analyzing factors affecting reactions.It also highlighted the mi-croscopic challenges encountered in coal pyrolysis,combustion,gasification,and liquefaction,includingthe migration and transforma-tion mechanism of nitrogen during coal pyrolysis and combustion,the gasification characteristics between functional groups and CO2,the hydrogen transfer mechanism of coal liquefaction,and the mechanism of influencing factors,such as atmosphere and catalyst.Lastly,it provided an overview of scientific challenges faced by quantum chemistry in the field of clean and efficient coal transformation,which involved in the evolution model of coal metamorphism,the mechanism of multi-factor effect in coal reaction,the complete transformation mechanism,cat-alyst optimization,and innovative integration process,offering insights for the advancement and application of clean coal technology.
quantum chemistrycoal pyrolysiscoal combustioncoal gasificationcoal liquefactiondensity functional theory