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The microwave-assisted hydrogen peroxide-citric acid desulfurization of coal was optimized by response surface methodology, and the samples were characterized before and after desulfurization by proximate analysis, ultimate analysis, sulfur forms determination, X-ray diffraction (×RD), Fourier transform infrared spectroscopy (FT-IR), X-ray photoelectron spectroscopy (×PS), and scanning electron microscopy (SEM) and so on. The quantum chemical calculations were selected to investigate desulfurization mechanism of microwave-assisted hydrogen peroxide-citric acid, and data analysis shows that the citric acid dose is the main factor affecting the desulfurization rate. Under optimized conditions, the actual desulfurization rate can reach 72.23%, the sulfur removal rate of pyrite up to 92.19%. The mineral content of the coal sample was significantly reduced. The oxygen-containing functional groups in the coal sample increased, and more inorganic sulfur and sulfoxide in the low valence state were oxidized to sulfone and sulfate in the high valence state. The microwave effect of pyrite will react with hydrogen ions to produce Fe2+, Fe2+ and citric acid reaction to form a complex. Quantum chemical calculations prove that the addition of an applied electric field can reduce the energy required for the coordination reaction and facilitate the reaction. [ABSTRACT FROM AUTHOR]