中南大学学报（自然科学版）2025，Vol.56Issue(6)：2192-2202,11.DOI:10.11817/j.issn.1672-7207.2025.06.005
羟基磷灰石对氟吸附特性的分子模拟
Adsorption characteristics of hydroxyapatite for fluoride by molecular simulation
摘要
Abstract
To clarify the adsorption mechanism of hydroxyapatite(HAP)for fluoride removal and the enhancing effect of Al3+on fluoride adsorption,molecular simulations were conducted on the fluoride adsorption process of hydroxyapatite in aqueous solution.The existence forms of fluoride in the H+-F--Al3+-H2O system were analyzed,determining that in the presence of Al3+,AlF4,AlF3,AlF2+,AlF2+,and F-were the main forms of F.AlF3,F-,and HF were selected as typical forms of fluoride and the adsorption energy,electrostatic potential distribution,kinetic concentration distribution and partial density of states for each atom were analyzed for hydroxyapatite's interaction with fluoride.The results indicate that the adsorption energies of HAP for AlF3,NaF,and HF are-551.23,-466.29,-173.17 kJ/mol,respectively,showing that HAP has good adsorption capabilities for AlF3,F-,and HF.The presence of Al3+can alter the electrostatic potential distribution of the adsorption system,providing more adsorption sites and greater adsorption potential.The enhanced stability and adsorption capability of HAP for F-can be attributed to the adsorption through P and O sites,as well as the strong interactions between Al and F.During dynamic adsorption,F-in the Na+,F-,and H2O mixed system can quickly aggregate and adsorb onto the surface of HAP.F-in the Al3+,F-,and H2O mixed system can directly enter the interior structure of HAP and maintain a more stable mass concentration,demonstrating that HAP has better adsorption selectivity for F-in the presence of Al3+.Adding an appropriate amount of Al3+to the adsorbate or modifying HAP with aluminum loading can help enhance the fluoride adsorption ability of HAP.关键词
氟/吸附/强化/铝/静电势/密度泛函计算Key words
fluoride/adsorption/enhancement/aluminum/electrostatic potential/density functional calculation分类
资源环境引用本文复制引用
姜科,鄂加强,彭艳春,曹喆..羟基磷灰石对氟吸附特性的分子模拟[J].中南大学学报（自然科学版）,2025,56(6):2192-2202,11.基金项目
湖南省自然科学基金资助项目(2023JJ60254)(Project(2023JJ60254)supported by the National Natural Science Foundation of Hunan Province) （2023JJ60254）
