First-principles investigations on the visible light photocatalytic activity of NaNbO3 by N and F doping

Xu, Ya‐Qiong; Wu, Shao-Yi; Wu, Luyi; Zhang, Lijuan; Zhong, Si-Ying

doi:10.1140/epjb/e2019-90467-5

Cited by 5 publications

(5 citation statements)

References 39 publications

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“…In both bands there is a small hybridization between the O 2p/Nb 4d, and there are almost no electronic states of Na. This electronic nature is consistent with the literature 20–22,50–52 . The absence of electronic states of Na is due to their high ionicity, which makes it difficult to bond with other atoms by hybridization 50 …”

Section: Resultssupporting

confidence: 90%

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Fast synthesis of NaNbO3 nanoparticles with high photocatalytic activity for degradation of organic dyes

et al. 2022

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NaNbO3 nanoparticles were obtained using the microwave‐assisted hydrothermal method followed by heat treatment. It has been shown that heat treatment to increase the crystallinity of the material and modifies particle shape, from nanowires to nanograins. Nanowires with a diameter of approximately 35 nm and a length of tens of micrometers were obtained in the shortest time ever reported in the literature. Particles in the shape of nanograins with a diameter of approximately 35 nm were obtained by burning the nanowires. The photocatalytic activity of the nanoparticles was investigated through the photodegradation of Rhodamine B dye. Electronic structure analysis using density functional theory (DFT) along with experimental techniques was performed to help understand the photocatalytic activity of each sample. The obtained nanoparticles were highly favorable for photocatalytic applications, especially the nanograins, which degraded 100% of the dye in 50 min.

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Section: Resultssupporting

confidence: 90%

“…This electronic nature is consistent with the literature. [20][21][22][50][51][52] The absence of electronic states of Na is due to their high ionicity, which makes it difficult to bond with other atoms by hybridization. 50…”

Section: Dft Calculationsmentioning

confidence: 99%

Fast synthesis of NaNbO3 nanoparticles with high photocatalytic activity for degradation of organic dyes

et al. 2022

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“…The obtained electronic structure DOS (density of states) results show that the Nb 4d and O 2p states of pure NaNbO 3 have equal valence bandwidths in the energy range from −6 to 0 eV, which is indicative of significant hybridization between the two states, as shown in Figure 4. This hybridization of AFE NaNbO 3 is stronger than that of ferroelectric NaNbO 3 , and the bandgap of AFE NaNbO 3 is slightly smaller than that of ferroelectric NaNbO 3 (about 0.07 eV) 31–36 . Such Nb–O hybridization can lead to the change of Nb–O bond, which directly affects the distortion of the [NbO 6 ] octahedra.…”

Section: Resultsmentioning

confidence: 96%

“…This hybridization of AFE NaNbO 3 is stronger than that of ferroelectric NaNbO 3 , and the bandgap of AFE NaNbO 3 is slightly smaller than that of ferroelectric NaNbO 3 (about 0.07 eV). [31][32][33][34][35][36] Such Nb-O hybridization can lead to the change of Nb-O bond, which directly affects the distortion of the [NbO 6 ] octahedra. At the same time, it also causes the tilting of the octahedra, which is the origin of AFE stabilities as has been demonstrated for the isostructural ABO 3 -type system of Pb(Zr,Ti)O 3 .…”

Section: Resultsmentioning

confidence: 99%

Antiferroelectricity of NaNbO₃: Single‐crystal experimental study and first‐principles calculation

et al. 2022

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Similar to the canonical antiferroelectric (AFE) compound PbZrO3 in Pb(Zr,Ti)O3 solid‐solutions, the presence of double hysteresis loops and that of electric field–induced phase transitions are important characteristics of NaNbO3 AFE materials; yet the phase transition behavior in the latter system is typically irreversible with the related mechanisms not fully understood. Here, we explore the phase transition mechanism of ferroelectric and AFE phases in NaNbO3 based on measurements of single crystals with different directions in conjunction with density‐functional theory (DFT) calculations. The tilting and distortion behaviors of the [NbO6] octahedra are explained by DFT, and the ion displacement in the lattice is traced. The tilting and distortion behaviors of the [NbO6] octahedra with different orientations are compared. We confirm that the tilt and distortion of the [NbO6] octahedra along the [1 1 1] direction is the main reason to improve the stability of AFE phase. This conclusion is verified by the experimental characterizations of large‐size NaNbO3 single crystals successfully obtained in this study.

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“…The introduction of magnetic field into the battery system is reported to allow flexible adjustment of the conductivity of the electrode material. [20,21] Especially for magnetic electrode materials, the carriers (charges) would move faster by the force exerted during the rotation of the magnetic domain. [22] In addition, the Lorentz force has a facilitating effect on the diffusion of Li + ion in the electrolyte, which contributes to the depth of the electrochemical reaction.…”

Section: Introductionmentioning

confidence: 99%

3D Magnetic Metal‐Organic Frameworks Current Collectors Accelerate the Lithium‐Ion Diffusion Rate for Superlong Cyclic Lithium Metal Anode

Chen,

Hu,

et al. 2023

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Lithium, is the most ideal anode material for lithium‐based batteries. However, the overgrowth of lithium dendrites and the low lithium‐ion diffusion rate at low temperatures limit the further application of lithium metal anodes. Here, the applied magnetic field is introduced inside the lithium metal anode by using a novel magnetic metal‐organic framework as a current collector. The magnetic field can improve the conductivity of this novel current collector, thus accelerating the diffusion of lithium ions in the battery, an advantage that is particularly prominent at low temperatures. In addition, the current collector can stabilize the solid electrolyte interface and inhibit the growth of lithium dendrites, resulting in excellent electrochemical performance. The symmetrical cell at room temperature can exceed 4600 h with a hysteresis voltage of only 9 mV. After 300 cycles at room temperature, the capacity of full cell is still 142 mA h g−1, and it remains stable for 380 cycles at 5 °C (capacity above 120 mA h g−1). The strategy of constructing novel current collector with magnetic field can promote the further application of lithium batteries in extreme conditions such as low temperatures.

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First-principles investigations on the visible light photocatalytic activity of NaNbO3 by N and F doping

Cited by 5 publications

References 39 publications

Fast synthesis of NaNbO3 nanoparticles with high photocatalytic activity for degradation of organic dyes

Fast synthesis of NaNbO3 nanoparticles with high photocatalytic activity for degradation of organic dyes

Antiferroelectricity of NaNbO₃: Single‐crystal experimental study and first‐principles calculation

3D Magnetic Metal‐Organic Frameworks Current Collectors Accelerate the Lithium‐Ion Diffusion Rate for Superlong Cyclic Lithium Metal Anode

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First-principles investigations on the visible light photocatalytic activity of NaNbO3 by N and F doping

Cited by 5 publications

References 39 publications

Fast synthesis of NaNbO3 nanoparticles with high photocatalytic activity for degradation of organic dyes

Fast synthesis of NaNbO3 nanoparticles with high photocatalytic activity for degradation of organic dyes

Antiferroelectricity of NaNbO3: Single‐crystal experimental study and first‐principles calculation

3D Magnetic Metal‐Organic Frameworks Current Collectors Accelerate the Lithium‐Ion Diffusion Rate for Superlong Cyclic Lithium Metal Anode

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Antiferroelectricity of NaNbO₃: Single‐crystal experimental study and first‐principles calculation