Coal is often adhered to by pyrite during slime flotation, causing an increase in the sulfur content of clean coal. In order to study the mechanism of pyrite adhesion to coal surfaces, different coal structural units were built and optimized, and the most stable adsorption model of them on pyrite surfaces was determined. The mechanism of pyrite particles adhering to the surface of coal slurries was explored with the method of DFT. The results showed that the interaction mechanism between pyrite surface and Ph-OH and Ph-O-CH₃ was the result of a weak interaction between the H atom of Ph-OH and Ph-O-CH₃ and the S atom of the pyrite surface. The interaction mechanism between the pyrite surface and Ph-COOH and Ph-CO-CH₃ was both as a result of H-S interactions and weak Fe-O interactions. On the whole, there were weak interactions between pyrite particles and the coal slurry, and the pyrite particles can spontaneously adsorb on the surface of the coal slurry.

With the widespread application of lithium-ion batteries (LIBs), safety performance has become a critical factor limiting the commercialization of large-scale, high-capacity LIBs. The main reason for the safety problem is that the electrolytes of LIBs are extremely flammable. Adding flame retardants to conventional electrolytes is an effective method to improve battery safety. In this paper, trimethyl phosphate (TMP) and trimethyl phosphite (TMPi) were used as research objects, and the flame-retardant test and differential scanning calorimetry (DSC) of the electrolytes configured by them were first carried out. The self-extinguishing time of the electrolyte with 5% TMP and TMPi is significantly reduced, achieving a flame-retardant effect. Secondly, the electrochemical performance of LiFePO₄|Li half-cells after adding different volume ratios of TMP and TMPi was studied. Compared with TMPi5, the peak potential difference between the oxidation peak and the reduction peak of the LiFePO₄|Li half-cell with TMP5 added is reduced, the battery polarization is reduced, the discharge specific capacity after 300 cycles is large, the capacity retention rate is as high as 99.6%, the discharge specific capacity is larger at different current rates, and the electrode resistance is smaller. TMPi5 causes the discharge-specific capacity to attenuate, which is more obvious at high current rates. LiFePO₄|Li half-cells with 5% volume ratio of flame retardant have the best electrochemical performance. Finally, the influence mechanism of the phosphorus valence state on battery safety and electrochemical performance was compared and studied. After 300 cycles, the surface of the LiFePO₄ electrode with 5% TMP added had a smoother and more uniform CEI film and higher phosphorus (P) and fluorine (F) content, which was beneficial to the improvement of electrochemical performance. The cross-section of the LiFePO₄ electrode showed slight collapse and cracks, which slowed down the attenuation of battery capacity.

Density functional theory (DFT) calculations were employed to examine how carbon defects, symbiosis, and sulfur influence the wettability of coal pyrite by analyzing H₂O adsorption on distinct surface configurations. The comparison results of adsorption energy, Mulliken population, charge density, and electronic state density of water molecules on the surface of pyrite doped with carbon atoms show that the presence of carbon doping reduces the negative value of the adsorption energy of water molecules on the pyrite surface, the C atoms on the pyrite surface form weaker C-H bonds with the H atoms in the water molecules, the Fe-O bond strength weakens, and the thermodynamic trend weakens. And the bond of the pyrite surface with adsorbed carbon changes from an Fe-O bond to an Fe-C-O bond. The adsorption of water molecules on the pyrite surface is weakened, and there is a weaker thermodynamic trend. This is because the adsorption of carbon atoms changes from hydrophilic to nearly hydrophobic. The physical adsorption of sulfur atoms changes the adsorption energy of water molecules on the pyrite surface from negative to positive, and the bond changes from an Fe-O bond to an Fe-S-O bond, indicating that the adsorption intensity of water molecules on the pyrite surface with adsorbed sulfur is weakened, and there is no thermodynamic trend. The pyrite surface with adsorbed sulfur changes from hydrophilic to hydrophobic. Under the same impurity atom doping or adsorption concentration, the influence of sulfur on the adsorption of water molecules on the surface of pyrite is the greatest, followed by the adsorbed carbon, and the weakest is the carbon atom doping. Macroscopically, the overall hydrophobicity of the surface of coal-bearing pyrite covered with sulfur is greater than that of pyrite containing adsorbed carbon and even greater than that of coal-bearing pyrite doped with carbon atoms.