RESUMO
Phosphogypsum (PG) presents considerable potential for agricultural applications as a secondary primary resource. However, it currently lacks environmentally friendly, economically viable, efficient, and sustainable reuse protocols. This study firstly developed a PG-based mineral slow-release fertilizer (MSRFs) by internalization and fixation of urea within the PG lattice via facet-engineering strategy. The molecular dynamics simulations demonstrated that the binding energy of urea to the (041) facet of PG surpassed that of the (021) and (020) facets, with urea's desorption energy on the (041) facet notably higher than on the (021) and (020) facets. Guided by these calculations, we selectively exposed the (041) dominant facet of PG, and then achieving complete urea fixation within the PG lattice to form urea-PG (UPG). UPG exhibited a remarkable 48-fold extension in N release longevity in solution and a 45.77% increase in N use efficiency by plants compared to conventional urea. The facet-engineering of PG enhances the internalization and fixation efficiency of urea for slow N delivery, thereby promoting nutrient uptake for plant growth. Furthermore, we elucidated the intricate interplay between urea and PG at the molecular level, revealing the involvement of hydrogen and ionic bonding. This specific bonding structure imparts exceptional thermal stability and water resistance to the urea within UPG under environmental conditions. This study has the potential to provide insights into the high-value utilization of PG and present innovative ideas for designing efficient MSRFs.