利用密度泛函理论探究葡萄糖醛酸对碳酸钙晶型的影响OA

While controlled growth techniques enable precise regulation of the size,mor-phology,and purity of calcite crystals to satisfy tailored demands in industrial contexts,ef-fective methods for the in situ monitoring of its growth process are still lacking.Recent ex-perimental studies have demonstrated that organic molecules control calcite growth by se-lectively adsorbing on specific crystal surfaces.In this study,we computed the adsorption energies of glucuronic acid(GlcA),a typical monosaccharide component in extracellular polymeric substances(EPS),on different calcite crystal surfaces via density functional theory.This provides a thermodynamic criterion for controlling nanoscale calcite growth.Specifically,these energies,with the carboxyl group of GlcA oriented toward the oxygen-proximal sites,were computed on the calcite(104),(110),and(018)surfaces.The calculated values are-3 384.507 eV,-3 394.219 eV,and-3 384.945 eV for the re-spective crystal planes.A comprehensive analysis of the adsorption energies,theoretical configurations(i.e.,bond lengths and angles),and density of states(DOS)indicates that the adsorption strength of GlcA on the calcite(110)surface is significantly higher than on the other two surfaces.This reveals how GlcA selectively binds to(110)facets via its carboxyl group,thereby inhibiting growth along this crystal plane while promoting the phase transformation from aragonite and vaterite to calcite.The combination of thermody-namics and theoretical configuration analysis provides a way to observe the growth process of calcite from a microscopic perspective,and provides a new perspective for understanding the influence of monosaccharides on calcite morphology in EPS.