An efficient Z-scheme (Cr, B) codoped g-C3N4/BiVO4 photocatalyst for water splitting: A hybrid DFT study

Wang, Qi; Lin, Yanming; Li, Peiying; Ma, Mintong; Maheskumar, V.; Jiang, Zhenyi; Zhang, Ruiqin

doi:10.1016/j.ijhydene.2020.09.252

Cited by 67 publications

(19 citation statements)

References 61 publications

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“…[ 229 ] Recently, the heterojunction of a BiVO 4 with other SCs has been studied through DFT; [ 230 ] the efficiency of such materials can be further improved in the presence of metal‐doped materials such as Cr and B codoped g‐C 3 N 4 /BiVO 4 . [ 231 ] A systematic theoretical study such as the hybrid DFT approach can explore the photocatalytic mechanism as performed by Wang et al [ 231 ] The authors have first developed face‐to‐face g‐C 3 N 4 /BiVO 4 heterojunction which comprised g‐C 3 N 4 and BiVO 4 (010) surface, since this junction can incorporate a built‐in‐electric field that can promote charge transportation at the interface. Under light irradiation, the CB electrons of BiVO 4 are readily excited and are utilized in HER, while the holes in the VBM of g‐C 3 N 4 undergo OER.…”

Section: Theoretical Modeling Of Photocatalytic Z‐scheme Water Splittingmentioning

confidence: 99%

“…[231] A systematic theoretical study such as the hybrid DFT approach can explore the photocatalytic mechanism as performed by Wang [204] Copyright 2020, American Chemical Society. et al [231] The authors have first developed face-to-face g-C 3 N 4 / BiVO 4 heterojunction which comprised g-C 3 N 4 and BiVO 4 (010) surface, since this junction can incorporate a built-in-electric field that can promote charge transportation at the interface. Under light irradiation, the CB electrons of BiVO 4 are readily excited and are utilized in HER, while the holes in the VBM of g-C 3 N 4 undergo OER.…”

Section: Interplay Of Charge Transfer and Chemical Reactionsmentioning

confidence: 99%

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Photocatalytic Z‐Scheme Overall Water Splitting: Recent Advances in Theory and Experiments

et al. 2021

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Photocatalytic water splitting is considered one of the most important and appealing approaches for the production of green H2 to address the global energy demand. The utmost possible form of artificial photosynthesis is a two‐step photoexcitation known as “Z‐scheme”, which mimics the natural photosystem. This process solely relies on the effective coupling and suitable band positions of semiconductors (SCs) and redox mediators for the purpose to catalyze the surface chemical reactions and significantly deter the backward reaction. In recent years, the Z‐scheme strategies and their key role have been studied progressively through experimental approaches. In addition, theoretical studies based on density functional theory have provided detailed insight into the mechanistic aspects of some breathtakingly complex problems associated with hydrogen evolution reaction and oxygen evolution reaction. In this context, this critical review gives an overview of the fundamentals of Z‐scheme photocatalysis, including both theoretical and experimental advancements in the field of photocatalytic water splitting, and suggests future perspectives.

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Section: Theoretical Modeling Of Photocatalytic Z‐scheme Water Splittingmentioning

confidence: 99%

Section: Interplay Of Charge Transfer and Chemical Reactionsmentioning

confidence: 99%

Photocatalytic Z‐Scheme Overall Water Splitting: Recent Advances in Theory and Experiments

et al. 2021

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“…The curve belonged to the H3 type. The hysteresis loop was not closed, probably because the adsorption equilibrium was not reached when the relative pressure was close to the saturation vapor pressure [35]. This result indicated that the CDBPC materials had narrow and long pore structures.…”

Section: Characterization Of Cdbpcmentioning

confidence: 93%

Degradation of Tetracycline Hydrochloride by a Novel CDs/g-C3N4/BiPO4 under Visible-Light Irradiation: Reactivity and Mechanism

Qian

Jiang³

et al. 2022

Catalysts

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In recent years, with the large-scale use of antibiotics, the pollution of antibiotics in the environment has become increasingly serious and has attracted widespread attention. In this study, a novel CDs/g-C3N4/BiPO4 (CDBPC) composite was successfully synthesized by a hydrothermal method for the removal of the antibiotic tetracycline hydrochloride (TC) in water. The experimental results showed that the synthesized photocatalyst was crystalline rods and cotton balls, accompanied by overlapping layered nanosheet structures, and the specific surface area was as high as 518.50 m2/g. This photocatalyst contains g-C3N4 and bismuth phosphate (BiPO4) phases, as well as abundant surface functional groups such as C=N, C-O, and P-O. When the optimal conditions were pH 4, CDBPC dosage of 1 g/L, and TC concentration of 10 mg/L, the degradation rate of TC reached 75.50%. Active species capture experiments showed that the main active species in this photocatalytic system were holes (h+), hydroxyl radicals, and superoxide anion radicals. The reaction mechanism for the removal of TC by CDBPC was also proposed. The removal of TC was mainly achieved by the synergy between the adsorption of CDBPC and the oxidation of both holes and hydroxyl radicals. In this system, TC was adsorbed on the surface of CDBPC, and then the adsorbed TC was degraded into small molecular products by an attack with holes and hydroxyl radicals and finally mineralized into carbon dioxide and water. This study indicated that this novel photocatalyst CDBPC has a huge potential for antibiotic removal, which provides a new strategy for antibiotic treatment of wastewater.

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“…Therefore, as schematically illustrated in Figure 11 b, mediator-free systems are direct Z-scheme systems. Hence, direct Z-scheme photocatalysts for overall water breakdown have sparked much interest because of their remarkable redox capability and effective separation of photogenerated electron-hole pairs [ 227 , 228 , 229 , 230 , 231 , 232 , 233 , 234 , 235 , 236 , 237 , 238 ].…”

Section: Engineering Of 2d Materials For Enhanced Photocatalytic Surf...mentioning

confidence: 99%

“…Figure 11 c depicts the photocatalytic mechanism of pure, Cr, B doped, and co-doped g-C 3 N 4 /BiVO 4 interfaces [ 227 ]. The face-to-face g-C 3 N 4 /BiVO 4 2D materials of g-C 3 N 4 and BiVO 4 (010) surface can initiate an electric field, encouraging interface charge transfer and preventing electron-hole pair recombination resulting in a negative charge on the g-C 3 N 4 monolayer and a positive charge on the BiVO 4 (010) surface.…”

Section: Engineering Of 2d Materials For Enhanced Photocatalytic Surf...mentioning

confidence: 99%

Engineering 2D Materials for Photocatalytic Water-Splitting from a Theoretical Perspective

et al. 2022

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Splitting of water with the help of photocatalysts has gained a strong interest in the scientific community for producing clean energy, thus requiring novel semiconductor materials to achieve high-yield hydrogen production. The emergence of 2D nanoscale materials with remarkable electronic and optical properties has received much attention in this field. Owing to the recent developments in high-end computation and advanced electronic structure theories, first principles studies offer powerful tools to screen photocatalytic systems reliably and efficiently. This review is organized to highlight the essential properties of 2D photocatalysts and the recent advances in the theoretical engineering of 2D materials for the improvement in photocatalytic overall water-splitting. The advancement in the strategies including (i) single-atom catalysts, (ii) defect engineering, (iii) strain engineering, (iv) Janus structures, (v) type-II heterostructures (vi) Z-scheme heterostructures (vii) multilayer configurations (viii) edge-modification in nanoribbons and (ix) the effect of pH in overall water-splitting are summarized to improve the existing problems for a photocatalytic catalytic reaction such as overcoming large overpotential to trigger the water-splitting reactions without using cocatalysts. This review could serve as a bridge between theoretical and experimental research on next-generation 2D photocatalysts.

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An efficient Z-scheme (Cr, B) codoped g-C3N4/BiVO4 photocatalyst for water splitting: A hybrid DFT study

Cited by 67 publications

References 61 publications

Photocatalytic Z‐Scheme Overall Water Splitting: Recent Advances in Theory and Experiments

Photocatalytic Z‐Scheme Overall Water Splitting: Recent Advances in Theory and Experiments

Degradation of Tetracycline Hydrochloride by a Novel CDs/g-C3N4/BiPO4 under Visible-Light Irradiation: Reactivity and Mechanism

Engineering 2D Materials for Photocatalytic Water-Splitting from a Theoretical Perspective

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