摘要
采用离子交换法制备了铁掺杂羟基磷灰石(Fe-HAp)介孔材料,并以非定域密度函数理论(NLDFT)计算了不同浓度铁离子掺杂羟基磷灰石的孔径分布曲线。NLDFT模型结果表明,羟基磷灰石以集合体间孔隙为主,当铁离子浓度大于0.01 mol·L-1时,Fe-HAp的集合体内孔隙逐渐增加。在铁离子浓度为0.05 mol·L-1时制备的Fe-HAp具有最大量的集合体内孔隙。当铁离子浓度大于0.05 mol·L-1时,Fe-HAp粒子尺寸急剧减小,导致集合体内孔隙相应地减少。透射电子显微镜很好地证实了所选择NLDFT模型的结果,相比传统BJH模型,NLDFT模型更为准确。
Fe（III）-doped hydroxyapatite （Fe-HAp） was prepared via an ion-exchange method in the Fe^3＋ ions solution at a certain concentration. Pore size distributions （PSD） of Fe-HAp were calculat- ed by a nonlocalized density functional theory （NLDFT） model. The calculation results suggest that the mesopores in the HAp particles are mainly inter-aggregate pores while the amount of intra-aggregate pores increases when the Fe^3＋ concentration is higher than 0. 01 mol· L^-1. The maximum quantity of intra-ag- gregate pores of Fe-HAp was obtained at the 0. 05 mol · L^- 1 Fe^3＋ ions solution. When the Fe^3＋ concen-tration beyonds 0. 05 mol·L^-1, the particle size of Fe-HAp decreases drastically which leads to a de- creasing of intra-aggregate pore accordingly. The TEM investigations confirm the results of the selected NLDFT model and demonstrate that the selected NLDFT model is more accurate than the traditional BJH model.
出处
《黑龙江大学自然科学学报》
CAS
北大核心
2014年第5期639-645,共7页
Journal of Natural Science of Heilongjiang University
基金
Supported by the National Science&Technology Pillar Program of China(2012BAC05B02)
the Open Project of State Key Laboratory of Urban Water Resource and Environment,Harbin Institute of Technology(QA201208)
the Funds for Creative Research Groups of China(51121062)
关键词
羟基磷灰石
离子交换
非定域密度函数理论
孔径分布
hydroxyapatite
ion-exchange
nonlocalized density functional theory
pore size distri- bution
