Structure of phosphate and iron-phosphate glasses by DFT calculations and FTIR/Raman spectroscopy

Stoch, P.; Stoch, Agata; Ciecińska, M; Krakowiak, Ireneusz; Sitarz, Maciej

doi:10.1016/j.jnoncrysol.2016.07.027

Cited by 143 publications

(63 citation statements)

References 79 publications

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“…Extensive research conducted on amorphous phosphate solids indicated their interesting fundamental properties. Various phosphate glasses with appropriate chemical composition were considered to be applicable in laser devices [1][2][3][4], as highly toxic, radioactive waste storage [5][6][7] and hermetic seals [5,8], in electrochemical devices [9], for biomedical usage [10][11][12][13], [8]. Nevertheless, their practical use is limited because of poor chemical durability and difficulties in obtaining glassy material resulted from the tendency to crystallization exhibited during processing [8].…”

Section: Introductionmentioning

confidence: 99%

The glass formation and crystallization studies on iron phosphate–silicate glasses

Kuczek

Sułowska

Lach

et al. 2019

J Therm Anal Calorim

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The assessment of impact of incorporation of various amount of Fe 2 O 3 at the expense of MgO and CaO on the glassy phase formation and thermal stability exhibited in P 2 O 5-SiO 2-K 2 O-MgO-CaO-Fe 2 O 3 system was carried out. The characteristic temperatures for iron phosphate-silicate glasses and glass-crystalline materials were designated from associated DSC curves. Selected samples were subjected to the process of induced crystallization, and products combined with particular exothermic effects were identified. Combination of DSC, XRD and SEM-EDS methods enabled to collect invaluable data concerning the course of crystallization of not only iron phosphate-silicate glasses subjected to the process of induced crystallization, but also glass-crystalline materials obtained directly through melt-quenched technique. The amount of particular crystalline products associated with selected devitrificates was determined via Rietveld technique. Results of the conducted study indicated that Fe 2 O 3 addition conduces to the decrease in crystallization temperatures and thermal stability which was reflected in calculated values of DT and K W parameters. Concomitantly, glass with 20 mol% iron (III) oxide addition exhibited significantly improved, distinctive thermal stability among the materials in the analyzed series. The connection of crystalline phases with gradual alterations in polymerization degree of glass matrix was also established. The performed study is a contribution to the knowledge of iron phosphate glasses family and associated glass-crystalline materials. Keywords Glass-forming ability Á Crystallization process Á Fe 2 O 3 Á Iron phosphate-silicate glasses & Justyna Kuczek

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Section: Introductionmentioning

confidence: 99%

The glass formation and crystallization studies on iron phosphate–silicate glasses

Kuczek

Sułowska

Lach

et al. 2019

J Therm Anal Calorim

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“…Intense peaks at 1137 and 1080 cm −1 correspond to asymmetric stretching vibration of PO 4 3− group whereas peak at 1027 cm −1 is attributed to symmetric stretching vibration of PO 4 3‐ group . The peaks located at 876 and 790 cm −1 belong to stretching vibration of FeO bonds and FeN x bonds, respectively . Additionally, Raman shift of 623 and 537 cm −1 belongs to anti‐symmetric and symmetric bend of PO bonds whereas the peaks at 404 and 297 cm −1 were due to the translation vibrations of N‐Fe 2 PO 5– x .…”

Section: Resultsmentioning

confidence: 96%

Orienting Active Crystal Planes of New Class Lacunaris Fe₂PO₅ Polyhedrons for Robust Water Oxidation in Alkaline and Neutral Media

Meng

Hou

et al. 2018

Adv Funct Materials

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Developing efficient and stable oxygen evolution reaction (OER) electrocatalysts is essential for realizing sustainable energy conversion, such as solar fuels. Although modulating active sites and electron transfer is of great significance to boost electrocatalysis activity, it still remains a big challenge to desirably actualize this goal. Herein, engineering of active sites and electronic framework is implemented via oriented modulation of crystal planes and construction of lacunaris architecture supported by ammonificationelicited simultaneous incorporation of nitrogen and oxygen-defect strategy. The new class porous nitrogen-incorporated Fe 2 PO 5 with oxygen-defect (N-Fe 2 PO 5-x ) polyhedron with dominantly exposed {110} reactive facets exhibits superior performance toward water oxidation, achieving current densities of 10 mA cm −2 at quite low overpotentials of 235 and 315 mV in alkaline and neutral media, respectively. Furthermore, density functional theoretical calculations reveal the energetically favorable {110} planes of lower absorption energy of intermediates and remolding of electronic density framework arising from the ammoniated elicitation process, contributing to excellent OER performance of lacunaris N-Fe 2 PO 5-x polyhedrons. This work may offer a feasible guideline for regulating active sites and electron transfer to develop low-cost and highly efficient OER electrocatalysts in energy conversion systems.

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“…Two bands about 1090 and 930 cm −1 are assigned to symmetric stretching vibrations of non-bridging oxygens in Q 1 and Q 0 , respectively. The bands in the range from 700 to 800 cm −1 are related to vibrations of P-O-P linkages [37][38][39]. The intensity of band related to Q 2 decreases, Q 0 increases, and Q 1 rather remains unchanged.…”

Section: Resultsmentioning

confidence: 95%

“…Furthermore, the band related to Q 1 structural unit moves toward lower values of Raman shift from 1070 to 1030 cm −1 . The band related to symmetric stretching vibrations of non-bridging oxygens in Q 1 connected to Fe should be about 1050-1140 cm −1 [14,38,39]. This shift can, therefore, be associated with a decrease in Q 1 -Fe connections.…”

Section: Resultsmentioning

confidence: 96%

“…The monoclinic FePO 4 is built of separated [PO 4 ] tetrahedra connected to each other by Fe of 5 coordination to oxygen. The glass can have an iron with coordination to oxygen from 4 to 6 [28,39,41,43,44]. The phase composition indicates that glasses of 20 mol% Na 2 O can have structure of isolated [PO 4 ] tetrahedra and P 2 O 7 dimers connected to each to other by Fe polyhedra, but always at least three oxygens of [PO 4 ] are connected to Fe or P. In case of PFN4 sample crystallization products also have [PO 4 ] tetrahedra and P 2 O 7 dimers but [PO 4 ] tetrahedra can be connected to other P or Fe by less than three oxygens [45][46][47][48].…”

Section: Resultsmentioning

confidence: 99%

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Thermal properties of Na2O–P2O5–Fe2O3 polyphosphate glasses

Goj

Ciecińska

Szumera

et al. 2020

J Therm Anal Calorim

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Iron phosphate glasses are materials that can have many applications like durable matrixes in waste immobilization techniques, biomaterials, optoelectronic devices, etc. Their possible usage is related to their glass network and thermal properties. The influence of Na 2 O content on thermal properties and crystallization ability of iron phosphate glass of base composition 30 Fe 2 O 3 -70 P 2 O 5 mol% were studied. Increasing the content of Na 2 O causes a decrease in transformation temperature and increase in ΔC p . Characteristic temperatures, thermal stability and crystallizing phases were determined. Increasing content of sodium causes depolarization of iron phosphate glass network which causes a continuous change in ΔC p and glass transformation temperature. Discontinuous change in some glass properties suggests structure rebuilding about 30 mol% of Na 2 O.

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Structure of phosphate and iron-phosphate glasses by DFT calculations and FTIR/Raman spectroscopy

Cited by 143 publications

References 79 publications

The glass formation and crystallization studies on iron phosphate–silicate glasses

The glass formation and crystallization studies on iron phosphate–silicate glasses

Orienting Active Crystal Planes of New Class Lacunaris Fe₂PO₅ Polyhedrons for Robust Water Oxidation in Alkaline and Neutral Media

Thermal properties of Na2O–P2O5–Fe2O3 polyphosphate glasses

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Structure of phosphate and iron-phosphate glasses by DFT calculations and FTIR/Raman spectroscopy

Cited by 143 publications

References 79 publications

The glass formation and crystallization studies on iron phosphate–silicate glasses

The glass formation and crystallization studies on iron phosphate–silicate glasses

Orienting Active Crystal Planes of New Class Lacunaris Fe2PO5 Polyhedrons for Robust Water Oxidation in Alkaline and Neutral Media

Thermal properties of Na2O–P2O5–Fe2O3 polyphosphate glasses

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Orienting Active Crystal Planes of New Class Lacunaris Fe₂PO₅ Polyhedrons for Robust Water Oxidation in Alkaline and Neutral Media