Dissecting of Atomic Morphology of Superfine Pulverized Coal Based on X-ray Pair Distribution Function

Abstract

Resolving the atomic structure information of the aromatic layers in coal plays a crucial role in understanding the generation mechanisms of NOx during coal combustion and further reducing the formation of NOx from the source. This study reveals the distribution of X-ray diffraction bands of superfine pulverized coal using a high-resolution synchrotron radiation X-ray Diffraction (HRXRD) facility, discussing the distribution of atomic distances and atomic density in aromatic layers through pair distribution function (PDF) methods. Furthermore, the influences of mechanochemistry on the evolution of atomic morphology are focused on. The results show that the PDF of coal gradually stabilizes when r > 8 Å, showing the short-range order of graphite-like structure. Additionally, due to the limitations of scanning angle and X-ray energy, atomic distances in aromatic layers for coal are significantly greater than that of pure graphene. Enhanced mechanochemical effects make the peaks 1, 2, and 3 of coal PDF more similar to graphene's by condensing alkyl side chains into smaller, regular aromatic layers when the particle size decreases. With the enhancement of mechanochemical effects, coals with different metamorphic degrees exhibit different aromatic evolution patterns. The aromaticity of NMG coal first decreases and then increases, while the aromaticity of YQ coal shows the opposite trend. The results can provide deeper insights into the atomic structure of coal macromolecular, which can facilitate the advancement of novel ultra-low NOx combustion methods and support the construction of precise coal macromolecular models.