Kinetic Monte Carlo simulation of hydrogen production from photocatalytic water splitting in the presence of methanol by 1 wt% Au/TiO2

Pahlevanpour, Ghasem; Bashiri, Hadis

doi:10.1016/j.ijhydene.2022.02.061

Cited by 11 publications

(6 citation statements)

References 48 publications

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“…It is oxidized during the reaction, providing more reactive electrons to the system by consuming the holes created during water splitting and preventing their recombination with electrons, thereby ensuring continuous H 2 production. This oxidation process typically results in the formation of formaldehyde, formic acid, and other oxidation products [42][43][44][45][46][47][48][49]. Overall, the intricate interplay of sonoluminescence-induced activation, electron excitation, and sacrificial agent utilization collectively contribute to the efficient sonocatalytic production of hydrogen, highlighting the pivotal role of ultrasonic vibrations in driving catalytic reactions and unlocking the potential of Fe 3 O 4 -based materials for sustainable energy applications.…”

Section: Sonocatalytic Mechanism Investigationmentioning

confidence: 99%

Harvesting Vibration Energy for Efficient Cocatalyst-Free Sonocatalytic H2 Production over Magnetically Separable Ultra-Low-Cost Fe3O4

Zhang,

Sun,

et al. 2024

Materials

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The cavitation effect is an important geochemical phenomenon, which generally exists under strong hydrodynamic conditions. Therefore, developing an economical and effective sonocatalyst becomes a vital method in capitalizing on the cavitation effect for energy generation. In this study, we first report a novel Fe3O4 sonocatalyst that can be easily separated using a magnetic field and does not require any additional cocatalysts for H2 production from H2O. When subjected to ultrasonic vibration, this catalyst achieves an impressive H2 production rate of up to 175 μmol/h/USD (where USD stands for dollars), surpassing most previously reported mechanical catalytic materials. Furthermore, the ease and efficiency of separating this catalyst using an external magnetic field, coupled with its effortless recovery, highlight its significant potential for practical applications. By addressing the key limitations of conventional sonocatalysts, our study not only demonstrates the feasibility of using Fe3O4 as a highly efficient sonocatalyst but also showcases the exciting possibility of using a new class of magnetically separable sonocatalysts to productively transform mechanical energy into chemical energy.

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Section: Sonocatalytic Mechanism Investigationmentioning

confidence: 99%

Harvesting Vibration Energy for Efficient Cocatalyst-Free Sonocatalytic H2 Production over Magnetically Separable Ultra-Low-Cost Fe3O4

Zhang,

Sun,

et al. 2024

Materials

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“…Crystal structure, intimately intertwined with surface properties, controls the reactivity of functional ceramics. Theoretical simulations, employing methodologies like Monte Carlo simulation and molecular dynamics, unravel the dynamic behavior of these materials under the rigors of water-splitting conditions, shedding light on the intricate relationship between crystal facets, defects, and catalytic activity [40]. Central to the theoretical framework is the identification and characterization of catalytically active sites on the ceramic surface.…”

Section: Theoretical Aspectsmentioning

confidence: 99%

“…Efficient ion and charge transport within functional ceramics form the bedrock for high-performance water-splitting devices. Theoretical models, including the Nernst-Planck equation and kinetic Monte Carlo simulations, unveil insights into the diffusion and migration of ions and electrons, paving the way for materials with improved conductivity and stability [40,42]. In summation, the theoretical landscape of functional ceramics for water splitting is expansive, traversing electronic structure, crystallography, and electrochemical processes.…”

Section: Theoretical Aspectsmentioning

confidence: 99%

Advances in Functional Ceramics for Water Splitting: A Comprehensive Review

Exeler,

Jüstel

2024

Photochem

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The global demand for sustainable energy sources has led to extensive research regarding (green) hydrogen production technologies, with water splitting emerging as a promising avenue. In the near future the calculated hydrogen demand is expected to be 2.3 Gt per year. For green hydrogen production, 1.5 ppm of Earth’s freshwater, or 30 ppb of saltwater, is required each year, which is less than that currently consumed by fossil fuel-based energy. Functional ceramics, known for their stability and tunable properties, have garnered attention in the field of water splitting. This review provides an in-depth analysis of recent advancements in functional ceramics for water splitting, addressing key mechanisms, challenges, and prospects. Theoretical aspects, including electronic structure and crystallography, are explored to understand the catalytic behavior of these materials. Hematite photoanodes, vital for solar-driven water splitting, are discussed alongside strategies to enhance their performance, such as heterojunction structures and cocatalyst integration. Compositionally complex perovskite oxides and high-entropy alloys/ceramics are investigated for their potential for use in solar thermochemical water splitting, highlighting innovative approaches and challenges. Further exploration encompasses inorganic materials like metal oxides, molybdates, and rare earth compounds, revealing their catalytic activity and potential for water-splitting applications. Despite progress, challenges persist, indicating the need for continued research in the fields of material design and synthesis to advance sustainable hydrogen production.

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“…In the electrocatalytic water splitting, hydrogen evolves via hydrogen evolution reaction (HER) at the cathode involving two electrons, and oxygen evolves via anodic oxygen evolution reaction (OER) involving four electrons. ,− In addition, improvement and optimization of TiO 2 as photo/electrocatalysts were necessary for more efficient water-splitting redox reaction outcomes . Metal (Ru, Pt, Zn, Au, W, Mn, Mo, Cu, Co, Ni, Cr, Nb, V, Ag, In, Al, Fe) and nonmetal (B, C, N, P, F, I, S) ions doping also enhances the efficiency of TiO 2 catalysts. ,,− Furthermore, the chemical and electrical properties of the dopant and its concentration greatly influence the charge-transfer mechanism in transition metal ion doped TiO 2. , Although various types of photocatalysts have been reported in the literature, very few reports are there about the Cu-doped TiO 2 as both photo/electrocatalysts of water.…”

Section: Introductionmentioning

confidence: 99%

Enhanced Photo/Electrocatalytic Hydrogen Evolution by Hydrothermally Derived Cu-Doped TiO₂ Solid Solution Nanostructures

Fazil,

Alshehri,

Mao

et al. 2024

Langmuir

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Highly efficient nanocatalysts with a high specific surface area were successfully synthesized by a cost-effective and environmentally friendly hydrothermal method. Structural and elemental purity, size, morphology, specific surface area, and band gap of pristine and 1 to 5% Cu-doped TiO 2 nanoparticles were characterized by powder X-ray diffraction (PXRD), X-ray photoelectron spectroscopy (XPS), electron paramagnetic resonance (EPR), energy dispersive X-ray analysis (EDAX), inductively coupled plasma mass spectrometry (ICP-MS), liquid chromatography-high resolution mass spectrometry (LC-HRMS), scanning electron microscopy (SEM), transmission electron microscopy (TEM), BET surface area, Raman spectroscopy, photoluminescence spectroscopy (PL) and UV-visible diffused reflectance spectroscopy (UV-DRS) studies. The XPS and EPR findings indicated the successful integration of Cu ions into the TiO 2 lattice. UV-DRS and BET surface area investigations revealed that with an increase in dopant concentration, Cu-doped TiO 2 NPs show a decrease in band gap (3.19−3.08 eV) and an increase in specific surface area (169.9−188.2 m 2 /g). Among all compositions, 2.5% Cu-doped TiO 2 has shown significant H 2 evolution with an apparent quantum yield of 17.67%. Furthermore, the electrochemical water-splitting study shows that 5% Cu-doped TiO 2 NPs have superiority over pristine TiO 2 for H 2 evolution reaction. It was thus revealed that the band gap tuning with the desired dopant concentration led to enhanced photo/electrocatalytic sustainable energy applications.

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Kinetic Monte Carlo simulation of hydrogen production from photocatalytic water splitting in the presence of methanol by 1 wt% Au/TiO2

Cited by 11 publications

References 48 publications

Harvesting Vibration Energy for Efficient Cocatalyst-Free Sonocatalytic H2 Production over Magnetically Separable Ultra-Low-Cost Fe3O4

Harvesting Vibration Energy for Efficient Cocatalyst-Free Sonocatalytic H2 Production over Magnetically Separable Ultra-Low-Cost Fe3O4

Advances in Functional Ceramics for Water Splitting: A Comprehensive Review

Enhanced Photo/Electrocatalytic Hydrogen Evolution by Hydrothermally Derived Cu-Doped TiO₂ Solid Solution Nanostructures

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Kinetic Monte Carlo simulation of hydrogen production from photocatalytic water splitting in the presence of methanol by 1 wt% Au/TiO2

Cited by 11 publications

References 48 publications

Harvesting Vibration Energy for Efficient Cocatalyst-Free Sonocatalytic H2 Production over Magnetically Separable Ultra-Low-Cost Fe3O4

Harvesting Vibration Energy for Efficient Cocatalyst-Free Sonocatalytic H2 Production over Magnetically Separable Ultra-Low-Cost Fe3O4

Advances in Functional Ceramics for Water Splitting: A Comprehensive Review

Enhanced Photo/Electrocatalytic Hydrogen Evolution by Hydrothermally Derived Cu-Doped TiO2 Solid Solution Nanostructures

Contact Info

Product

Resources

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Enhanced Photo/Electrocatalytic Hydrogen Evolution by Hydrothermally Derived Cu-Doped TiO₂ Solid Solution Nanostructures