The vanadium shale is a unique and valuable resource of vanadium, and its efficient development can significantly contribute to the expansion of the overall available vanadium resources. However, the distribution of vanadium shale resources is widespread, with varying ore properties and significantly regional extraction characteristics. Currently, the process mineralogy data of vanadium shale is intricate and indistinct, while gangue impurity elements also hinder the detection of vanadium traces within the lattice structure. In terms of technical reliability, replicating and popularizing advanced technology proves challenging due to the unclear mechanism behind vanadium extraction from shale. The crystal lattice characteristics and vanadium extraction rules of vanadium shales are investigated based on the analysis of vanadium shales in China, providing insights into the process of vanadium coordination transformation and migration within vanadium shale. With the aid of quantum chemistry and numerical simulation methods, significant advancements have been made in enhancing the mineral genetic information of vanadium shale, thereby unveiling the fundamental mechanisms underlying key strengthening technologies for efficient extraction of vanadium from shale. The primary objective of this study is to facilitate the sustainable development of highly effective and environmentally friendly extraction techniques for utilizing vanadium resources from shale.