Structures and energetics of low-index stoichiometric BiPO<sub>4</sub>surfaces

Xu, Yuan; Ma, Xinguo; Hu, Jisong; Ao, Xu; Wang, Zhuoran; Huang, Chung-Yuan

doi:10.1039/c9ce00810a

Cited by 9 publications

(14 citation statements)

References 45 publications

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“…between the calculated and experimental data of bond distances and angles, which can be attributed to differing synthesis conditions. Following the proposal of Xu et al 36 , and Zhu et al 59 we assumed that both polymorphs can be described by [BiO 6 ] and [PO 4 ] clusters. Thus, more specifically, the [BiO 6 ] clusters correspond to a distorted octahedron in the hexagonal phase with the Bi-O bond length in the range of 2.368 Å to 2.558 Å (see Table SI-3 C).…”

Section: An Analysis Of the Results Presented In Table Si-1 And Table Si-2 Renders Slight Differencesmentioning

confidence: 99%

Microwave-Driven Hexagonal-to-Monoclinic Transition in BiPO₄: An In-Depth Experimental Investigation and First-Principles Study

et al. 2020

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Present theoretical and experimental work provides an in-depth understanding of the morphological, structural, electronic, and optical properties of hexagonal and monoclinic polymorphs of BiPO 4 . Herein, we demonstrate how microwave irradiation induces the transformation of the hexagonal to a monoclinic phase one in a short period of time and thus, the photocatalytic performance of BiPO 4 . To complement and rationalize the experimental results, first-principle calculations have been performed within the framework of the density functional theory. This was aimed at obtaining the geometric, energetic and structural parameters as well as vibrational frequencies; further, electronic properties (band structure diagram and density of states) of the bulk and the corresponding surfaces of both hexagonal and monoclinic surfaces of BiPO 4 were also acquired. A detailed characterization of the low vibrational modes of both hexagonal and monoclinic polymorphs is key in explaining the irreversible phase transformation from hexagonal to monoclinic. Based on the calculated values of the surface energies, a map of the available morphologies of both phases was obtained by using the Wulff construction and compared with the observed SEM images. The BiPO 4 crystals obtained after 16-32 min of microwave irradiation provided excellent photodegradation of Rhodamine B under visible light irradiation. This enhancement was found to be related to the surface energy and the types of clusters formed on the exposed surfaces of the morphology. These findings provide details of the 3 hexagonal to monoclinic phase transition in BiPO 4 during microwave irradiation; further, the results will assist in designing electronic devices with higher efficiency and reliability.

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Section: An Analysis Of the Results Presented In Table Si-1 And Table Si-2 Renders Slight Differencesmentioning

confidence: 99%

Microwave-Driven Hexagonal-to-Monoclinic Transition in BiPO₄: An In-Depth Experimental Investigation and First-Principles Study

et al. 2020

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“…The prepregged fabric was next cut S1). 19,36 Comparing with (100) surface, the Ln vacancy defect in (010) surface is the dominant defect configure when water molecules can access into the inner of monazite matrix. Therefore, the defect chemistry of (010) surface is studied throughout the following study.…”

Section: Methodsmentioning

confidence: 99%

Exploring the relationship between Ln leaching and Ln–O binding energy in monazite (Nd, Sm, Eu)

Zhao

Teng

et al. 2021

J Am Ceram Soc

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There are a large number of αemitters with long-life in nuclear materials inventories and nuclear waste around the world, including Pu and minor actinides (Np, Am, and Cm). 1,2 These long-lived actinides are suggested to be separated than being immobilized in mineral-based ceramics to prevent the migration of radionuclide in the biosphere. 3 Monazite has been proposed as the potential actinides host-matrices owing to its excellent long-term stability. 4-6 An 3+ PO 4 monazite waste forms can be easily obtained from Pu to Es by wet or dry chemistry methods. 7 In contrast, some front actinides (from Th to Np) with the stable tetravalent oxidation state require a coupled substitution of divalent cation for their incorporation in monazite by solid state sintering methods. According to the description by Podor, 8 the formation of M 3+ 1−2x Ca 2+x An 4+x PO 4 (An 4+ = Pu 4+ , U 4+ , Th 4+ ) monazite is restricted by the

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“…29,30 The physics of resin under pressure is similar to the seepage pr lar approaches have been used also to mod into a mold containing fiber mats. 23,[31][32][33][34][35][36][37][38] T in these cases to determine the resin flow ing times corresponding to different infilt Preceramic polycarbosilane polymers as precursors to make ceramic fibers 10,3 trix. [7][8][9]40,41 photocatalyst also displays an excellent degradation capacity of organic pollutants compared to some reported photocatalysts.…”

Section: Methodsmentioning

confidence: 99%

“…29,30 The physics of resin flow into a mold under pressure is similar to the seepage problem and so similar approaches have been used also to model the flow of resin into a mold containing fiber mats. 23,[31][32][33][34][35][36][37][38] The models are used in these cases to determine the resin flow front and mold filling times corresponding to different infiltration conditions.…”

mentioning

confidence: 99%

A novel Z‐scheme Er³⁺:Yb_0.5Y_2.5Al₅N_0.01F_0.01O_11.98/g‐C₃N₄–Pt–BiPO₄ photocatalyst for enhanced photocatalytic degradation of azofuchsin and ciprofloxacin

2021

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With the development of the dye industry, the dye has played an increasingly key role in the manufacturing and textile industries. [1][2][3] However, the discharge of organic dye effluent has caused great damage to the ecological environment. [4][5][6] In particular, the azo dyes and their decomposition products can cause abnormal growth and mutagenesis of canceration, which have threatened human health. Therefore, it is an urgent task to find a fast and effective method to handle organic dye effluent.Recently, several researchers have reported on the photocatalytic treatment of organic pollutant in the wastewater. The organic pollutant can be mineralized into atoxic and non-pollution substances under visible light irradiation by using WO 3 /TiO 2 7 and FeFNS-TiO 2 as photocata-

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Structures and energetics of low-index stoichiometric BiPO₄surfaces

Abstract: Four low-index surfaces of monazite BiPO4 in the Wulff shape are investigated.

Cited by 9 publications

References 45 publications

Microwave-Driven Hexagonal-to-Monoclinic Transition in BiPO₄: An In-Depth Experimental Investigation and First-Principles Study

Microwave-Driven Hexagonal-to-Monoclinic Transition in BiPO₄: An In-Depth Experimental Investigation and First-Principles Study

Exploring the relationship between Ln leaching and Ln–O binding energy in monazite (Nd, Sm, Eu)

A novel Z‐scheme Er³⁺:Yb_0.5Y_2.5Al₅N_0.01F_0.01O_11.98/g‐C₃N₄–Pt–BiPO₄ photocatalyst for enhanced photocatalytic degradation of azofuchsin and ciprofloxacin

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Structures and energetics of low-index stoichiometric BiPO4surfaces

Abstract: Four low-index surfaces of monazite BiPO4 in the Wulff shape are investigated.

Cited by 9 publications

References 45 publications

Microwave-Driven Hexagonal-to-Monoclinic Transition in BiPO4: An In-Depth Experimental Investigation and First-Principles Study

Microwave-Driven Hexagonal-to-Monoclinic Transition in BiPO4: An In-Depth Experimental Investigation and First-Principles Study

Exploring the relationship between Ln leaching and Ln–O binding energy in monazite (Nd, Sm, Eu)

A novel Z‐scheme Er3+:Yb0.5Y2.5Al5N0.01F0.01O11.98/g‐C3N4–Pt–BiPO4 photocatalyst for enhanced photocatalytic degradation of azofuchsin and ciprofloxacin

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Structures and energetics of low-index stoichiometric BiPO₄surfaces

Microwave-Driven Hexagonal-to-Monoclinic Transition in BiPO₄: An In-Depth Experimental Investigation and First-Principles Study

Microwave-Driven Hexagonal-to-Monoclinic Transition in BiPO₄: An In-Depth Experimental Investigation and First-Principles Study

A novel Z‐scheme Er³⁺:Yb_0.5Y_2.5Al₅N_0.01F_0.01O_11.98/g‐C₃N₄–Pt–BiPO₄ photocatalyst for enhanced photocatalytic degradation of azofuchsin and ciprofloxacin