Coupling ferroelectric polarization and anisotropic charge migration for enhanced CO2 photoreduction

Yu, Hao; Huang, Hongwei; Reshak, A. H.; Auluck, S.; Liu, Lizhen; Ma, Tianyi

doi:10.1016/j.apcatb.2020.119709

Cited by 88 publications

(23 citation statements)

References 28 publications

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“…To better describe the exchange–correlation effects of localized electrons, a hybrid functional (HSE06) was used for the electronic structure and linear optical properties calculations. For static χ (2) coefficients, the length-gauge formalism is used, , which has been proved in calculating the second-order susceptibility. , The DFT method has been demonstrated to be an effective method to calculate the electronic structure of materials. − …”

Section: Methodsmentioning

confidence: 99%

A Potassium Tungsten Oxyfluoride with Strong Second-Harmonic Generation Response Derived from Anion-Ordered Functional Motif

Tang

et al. 2021

Inorg. Chem.

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The unity of structure-property design and practical synthesis is a key to develop nonlinear optical (NLO) materials. However, many designed structures are hard to get because of the incapability of controlling the arrangement of structural motifs. After careful synthesis, we successfully obtained a new NLO crystal with expected properties, KWO3F, which features a long-range anion-ordered while directed parallel arrangement of [WO5F] d0 transition metal fluorooxo-functional (d0 [TMOF]) motifs. This arrangement is vital to achieve a strong second-harmonic generation (SHG) response, which is proved by dipole moment analyses and theoretical calculations. Remarkably, KWO3F possesses a strong phase-matching SHG response (3 × KDP), high thermal stability (stable up to 350 °C in air), a large laser damage threshold (LDT, 129.7 MW/cm2), a wide transparent window (0.5–10 μm), and a suitable birefringence (0.088 @ 1064 nm). Our research demonstrated that the introduction of the NLO-active d0 [TMOF] motif is an effective strategy to design new potential NLO materials.

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Section: Methodsmentioning

confidence: 99%

A Potassium Tungsten Oxyfluoride with Strong Second-Harmonic Generation Response Derived from Anion-Ordered Functional Motif

Tang

et al. 2021

Inorg. Chem.

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“…The density functional theory (DFT) method is one of the most popular methods for the computation of the electronic structure of solids, [60][61][62][63][64][65][66] and our calculations were implemented in the Vienna Ab initio Simulation Package (VASP 5.4.4) based on the DFT adopting projector augmented-wave method (PAW). 67,68 The generalized gradient approximation (GGA) of Perdew-Burke-Ernzerhof (PBE) has been selected to approximate the exchange-correlation energy.…”

Section: Calculation Of Electronic Densitiesmentioning

confidence: 99%

0D chiral hybrid indium(iii) halides for second harmonic generation

Han

et al. 2022

Dalton Trans.

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“…The QEs of the samples were calculated and provided using the equation in Table S2. Compared with the relatively low QE and the overall conversion yields (CE) of bare C 3 N 4 , C 3 N 4 / SnO 2 , and S-C 3 N 4 /SnS 2 , the QE and CE of the optimized S-C 3 N 4 / SnO 2 -SnS 2 were calculated to be 2.58% and 0.043%, respectively, using methods described in previous reports (Table S2) [64]. In addition, the molar ratios of SnO 2 :SnS 2 in S-C 3 N 4 /SnO 2 -SnS 2 also influence the photocatalytic performance.…”

Section: Photocatalytic Co 2 Reductionmentioning

confidence: 99%

Boosted charge transfer and photocatalytic CO2 reduction over sulfur-doped C3N4 porous nanosheets with embedded SnS2-SnO2 nanojunctions

Chen

Liu

et al. 2021

Sci. China Mater.

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Two-dimensional porous nanosheet heterostructure materials, which combine the advantages of both architecture and components, are expected to feature a significant photocatalytic performance toward CO 2 conversion into useful fuels. Herein, we provide a facile strategy for fabricating sulfur-doped C 3 N 4 porous nanosheets with embedded SnO 2 -SnS 2 nanojunctions (S-C 3 N 4 /SnO 2 -SnS 2 ) via liquid impregnation-pyrolysis and subsequent sulfidation treatment using a layered supramolecular structure as the precursor of C 3 N 4 . A hexagonal layered supramolecular structure was first prepared as the precursor of C 3 N 4 . Then Sn 4+ ions were intercalated into the supramolecular interlayers through the liquid impregnation method. The subsequent annealing treatment in air simultaneously realized the fabrication and efficient exfoliation of layered C 3 N 4 porous nanosheets. Moreover, SnO 2 nanoparticles were formed and embedded in situ in the porous C 3 N 4 nanosheets. In the following sulfidation process under a nitrogen atmosphere, sulfur powder can react with SnO 2 nanoparticles to form SnO 2 -SnS 2 nanojunctions. As expected, the exfoliation of sulfur-doped C 3 N 4 porous nanosheets and ternary heterostructure construction could be simultaneously achieved in this work. Sulfur-doped C 3 N 4 porous nanosheets with embedded SnO 2 -SnS 2 nanojunctions featured abundant active sites, enhanced visible light absorption, and efficient interfacial charge transfer. As expected, the optimized S-C 3 N 4 /SnO 2 -SnS 2 achieved a much higher gas-phase photocatalytic CO 2 reduction performance with high yields of CO (21.68 µmol g −1 h −1 ) and CH 4 (22.09 µmol g −1 h −1 ) compared with the control C 3 N 4 , C 3 N 4 / SnO 2 , and S-C 3 N 4 /SnS 2 photocatalysts. The selectivity of CH 4 reached 80.30%. Such a promising synthetic strategy can be expected to inspire the design of other robust C 3 N 4 -based porous nanosheet heterostructures for a broad range of applications. Keywords: sulfur-doped C 3 N 4 , porous nanosheets, SnO 2 -SnS 2 nanojunctions, tunable composition, CO

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Coupling ferroelectric polarization and anisotropic charge migration for enhanced CO2 photoreduction

Cited by 88 publications

References 28 publications

A Potassium Tungsten Oxyfluoride with Strong Second-Harmonic Generation Response Derived from Anion-Ordered Functional Motif

A Potassium Tungsten Oxyfluoride with Strong Second-Harmonic Generation Response Derived from Anion-Ordered Functional Motif

0D chiral hybrid indium(iii) halides for second harmonic generation

Boosted charge transfer and photocatalytic CO2 reduction over sulfur-doped C3N4 porous nanosheets with embedded SnS2-SnO2 nanojunctions

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