Zinc incorporation into hydroxylapatite

Tang, Yuanzhi; Chappell, Helen; Dove, Martin T.; Reeder, Richard J.; Lee, Young Jong

doi:10.1016/j.biomaterials.2009.01.043

Cited by 229 publications

(204 citation statements)

References 51 publications

Supporting

Mentioning

177

Contrasting

Unclassified

Order By: Relevance

“…Natural abundance 25 Mg NMR experiments were carried out at 19.6 T on a Bruker DRX 830 spectrometer using a 7 mm homebuilt probe spinning at 5 kHz. 240000 transients were acquired, with a recycle delay of 0.3 s. 25 Mg NMR chemical shifts were referenced using an aqueous solution of magnesium sulfate.…”

Section: Solid State Nmrmentioning

confidence: 99%

“…240000 transients were acquired, with a recycle delay of 0.3 s. 25 Mg NMR chemical shifts were referenced using an aqueous solution of magnesium sulfate. [38,39] Ca K-edge EXAFS and XANES EXAFS (Extended X-ray Absorption Fine Structure) and XANES (X-ray Absorption Near…”

Section: Solid State Nmrmentioning

confidence: 99%

“…The PBE generalised gradient approximation was used and the valence electrons were described by norm conserving pseudopotentials [72] 43 Ca and 25 Mg, the quadrupolar parameters C Q and η were also analysed. [38] It should be noted that based on previous studies and our own experience, the error on calculated 1 H and 31 P isotropic chemical shifts is estimated at ~0.4 [77] and 0.7 ppm, [78] respectively, whereas it is ~3 to 5 ppm on 43 Ca and 25 Mg isotropic chemical shifts, and ~0.5 to 2 MHz on 43 Ca and 25 Mg C Q values, [37,39] respectively. The four Ca(I) ions in the unit cell are usually referred to as "columnar calcium sites", because they form single atomic columns perpendicular to the basal plane.…”

Section: Dft Calculations Of the Nmr Parametersmentioning

confidence: 99%

“…In particular, it has been shown that much information could be accessed experimentally using spectroscopic techniques which are sensitive to the local structure around particular cations, such as X-ray absorption spectroscopy and solid state NMR. For instance, the preferential incorporation of Zn 2+ and Pb 2+ into the Ca(II) site of apatites has been demonstrated using Zn K-edge EXAFS and XANES, [25] and 207 Pb solid state NMR, [26] respectively. Furthermore, an increasing number of computational studies are reported aimed at determining any energetic advantages of incorporating impurity ions into different sites of the HA lattice, [27][28][29][30] and it has been shown that these can bring further insight into the structural changes in substituted species, and help understand spectroscopic data.…”

Section: Introductionmentioning

confidence: 99%

“…Furthermore, an increasing number of computational studies are reported aimed at determining any energetic advantages of incorporating impurity ions into different sites of the HA lattice, [27][28][29][30] and it has been shown that these can bring further insight into the structural changes in substituted species, and help understand spectroscopic data. [25] In the case of Mg-substituted apatites, no experimental NMR or XAS data have been reported so far, and the first computational studies were published very recently. [28] Using Density Functional Theory (DFT) calculations, Matsunaga et al showed that the incorporation of Mg 2+ is more favourable in the Ca(II) than in the Ca(I) site, and that it induces strong changes in the position of the coordinated oxygen atoms.…”

Section: Introductionmentioning

confidence: 99%

See 4 more Smart Citations

Magnesium incorporation into hydroxyapatite

Laurencin¹,

Almora‐Barrios²,

Leeuw³

et al. 2011

Biomaterials

315

190

View full text Add to dashboard Cite

The incorporation of Mg in hydroxyapatite (HA) was investigated using multinuclear solid state NMR, X-ray absorption spectroscopy (XAS) and computational modeling. High magnetic field 43 Ca solid state NMR and Ca K-edge XAS of a ~10% Mg-substituted HA were performed, bringing direct evidence of the preferential substitution of Mg in the Ca(II) position. 1 H and 31 P solid state NMR show that the environment of the anions is disordered in this substituted apatite phase. Both Density Functional Theory (DFT) and interatomic potential computations of Mg-substituted HA structures are in agreement with these observations. Indeed, the incorporation of low levels of Mg in the Ca(II) site is found to be more favourable energetically, and the NMR parameters calculated from these optimized structures are consistent with the experimental data. Calculations provide direct insight in the structural modifications of the HA lattice, due to the strong contraction of the M•••O distances around Mg. Finally, extensive interatomic potential calculations also suggest that a local clustering of Mg within the HA lattice is likely to occur.

show abstract

Section: Solid State Nmrmentioning

confidence: 99%

Section: Solid State Nmrmentioning

confidence: 99%

Section: Dft Calculations Of the Nmr Parametersmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 3 more Smart Citations

Magnesium incorporation into hydroxyapatite

Laurencin¹,

Almora‐Barrios²,

Leeuw³

et al. 2011

Biomaterials

315

190

View full text Add to dashboard Cite

show abstract

Structure and Surface Study of Hydroxyapatite‐Based Materials

Costentin

Drouet

Salles

et al. 2022

Design and Applications of Hydroxyapatite‐Based Catalysts

View full text Add to dashboard Cite

In addition to designing catalytic materials ever more active and selective, the emergence of new classes of greener catalysts remains very challenging. The apatite family system with hydroxyapatite (HA) structure appears as a good candidate for catalysis due to its ecocompatibility properties, its sorption ability toward organic molecules, and its tunable composition resulting into modulation of its surface properties. Depending on their mode of preparation, these inexpensive and environment-friendly apatitic calcium phosphates exhibit properties of relevance to catalysis, such as large surface area and various morphologies.However, most studies focused so far on the catalytic performance of these compounds, while the study of structure-reactivity relationships required for rationalized optimization remains rather limited. This chapter aims at providing tools to help understand the catalytic behavior of apatite compounds, giving details about their structure, surface properties, and reactivity; this will include both stoichiometric and nonstoichiometric compounds, sometimes biomimetic and potentially substituted. A special attention is dedicated to recent advances in the characterization of their structural properties (bulk and surface/interphase) that have a strong impact on their reactivity, through both experimental and computational approaches to study the mechanisms occurring in the structure or at the crystals surface, as well as thermodynamic and dynamical properties. Remaining characterization challenges for apatite-based catalysts will also be discussed. 1.an influence on the charges carried by the cation and on the related strength of the Ca-O interaction [127], which results in different adsorption properties with guest molecules. To go further, quantum calculations coupled with NMR (Nuclear Magnetic Resonance) resultsshowed the impact of the presence of OHions on the migration of Ca 2+ as well as the rotation of PO4 3groups [128]. In the hydroxyapatite structure, phosphate ions PO4 3are the largest components of the structure. As such, they provide a primary backbone via 3D compact-like piling, generating interstitial sites for the other ions of the structure. Metal cations such as Ca 2+ occupy two types of crystallographic sites, denoted Ca1 (4 sites per unit formula) and Ca2 (6 sites per unit formula), see Figure 2. Ca1 sites are localized along the trigonal axis with the coordinates (1/4, 3/4, 1/2) and (3/4, 1/4, 1/2), forming linear columns along the c-axis. Ca2 sites in contrast form equilateral triangles at z = 1/4 and z = 3/4 on the sixfold screw (senary) 63 axes. Adjacent Ca1 and Ca2 sites are linked through shared oxygen atoms from PO4 tetrahedra. Ca1 sites generate (distorted) polyhedra where the metal ion is in ninefold coordination, while in Ca2 sites it is in sevenfold coordination.The Ca2 triangles contribute to delimit so-called "apatitic channels" where ions such as OHare axially located (Figure 3) [116,120]. In calcium hydroxyapatite, the Ca2 triangular sites correspond to the narrow...

show abstract

Zinc Hydroxyapatite Catalyst for Decomposition of 2‐Propanol

et al. 2012

View full text Add to dashboard Cite

Hydroxyapatite (HAp) is attracting interest as a heterogeneous catalyst due to its “zeolitic” properties that allow tailoring of chemically active surface sites for specific applications. Here, the crystallographic modification of HAp through incorporation of zinc (Zn2+) was studied using diffraction and spectroscopic techniques. The preferential displacement of tunnel calcium (Ca2+) by covalently bonded Zn2+ inhibits crystal growth and promotes the retention of an amorphous (10‐20 wt%) component. In combination, these factors create chemically active surfaces that allow Zn‐HAp materials to effectively absorb carbon monoxide (*characteristic vibration at ∼1711 cm‐1) and catalyze the decomposition of 2‐propanol.

show abstract

Zinc incorporation into hydroxylapatite

Cited by 229 publications

References 51 publications

Magnesium incorporation into hydroxyapatite

Magnesium incorporation into hydroxyapatite

Structure and Surface Study of Hydroxyapatite‐Based Materials

Zinc Hydroxyapatite Catalyst for Decomposition of 2‐Propanol

Contact Info

Product

Resources

About