Manipulation of interfacial charge dynamics for metal–organic frameworks toward advanced photocatalytic applications

Wang, Chien-Yi; Chang, Huai-En; Wang, Cheng-Yu; Kurioka, Tomoyuki; Chen, Chun-Yi; Mark Chang, Tso-Fu; Sone, Masato; Hsu, Yung-Jung

doi:10.1039/d3na00837a

Cited by 6 publications

(4 citation statements)

References 144 publications

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“…[107] Developing new catalysts that can exploit near-infrared irradiation for PC and PEC reactions is both urgent and crucial. [11,108,109] DFT calculations play a vital role in predicting the electronic properties of materials, particularly in bandgap engineering, which is essential for devising ingenious materials combinations that can absorb the near-infrared range. Additionally, DFT enables examination of charge-transfer dynamics in simulated materials, ensuring their suitability for catalyzing desired reactions under nearinfrared irradiation.…”

Section: Discussionmentioning

confidence: 99%

Density‐Functional Theory Studies on Photocatalysis and Photoelectrocatalysis: Challenges and Opportunities

Lin,

Rohilla,

Kuo

et al. 2024

Solar RRL

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Density‐functional theory (DFT) is pivotal in the advancement of photocatalysis and photoelectrocatalysis. Its capability to explore electronic structures of materials contributes significantly to clarifying the mechanisms of photocatalytic (PC) and photoelectrocatalytic (PEC) processes. DFT calculations enable a deeper understanding of how these processes work at a molecular level, which is essential for designing versatile photocatalysts and photoelectrodes and optimizing reaction pathways. In this perspective, key PC and PEC applications, such as H2 production, CO2 reduction, dye degradation, and N2 reduction, where DFT is instrumental in optimizing materials designs and reaction pathways, are highlighted. Exploration on the synergy between experimental research and DFT calculations is highlighted, which is crucial for the development of efficient and environmentally friendly energy solutions. The discussion further extends to challenges and future directions, emphasizing the need for incorporating factors, including discrepancy in scale, light illumination, electrolyte presence, and applied bias, into DFT calculations, to achieve a more comprehensive understanding of PC and PEC systems. In this perspective, it is aimed to provide a holistic view of the current state and potential advancements in photocatalyst and photoelectrode modeling, thereby guiding future research toward more effective and sustainable energy and chemical production processes in PC and PEC systems.

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Section: Discussionmentioning

confidence: 99%

Density‐Functional Theory Studies on Photocatalysis and Photoelectrocatalysis: Challenges and Opportunities

Lin,

Rohilla,

Kuo

et al. 2024

Solar RRL

Self Cite

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Section: Further Inorganic Materials For Water Splittingmentioning

confidence: 99%

“…Metal-organic frameworks (MOFs) possess the highest surface area and the lowest densities among known materials. These properties brand MOFs as particularly advantageous for numerous technological applications, especially in photocatalysis [95]. The development of yolk-shell nanostructures has garnered significant attention due to their numerous advantageous features, including a large surface area, efficient light harvesting, a uniform catalytic environment, and improved molecular diffusion kinetics [96].…”

Section: Further Inorganic Materials For Water Splittingmentioning

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 terms of heterojunction systems, quantitative effect, compositional engineering, and size quantization can affect the intrinsic properties of the carriers. 142,143 These methods rationally modulate the interfacial charge transfer dynamics of semiconductor heterostructures to maximize the photocatalytic activity. Whether these strategies for regulating interfacial charge dynamics affect the electric effects of charge carriers and the intrinsic connection between them will require continuous efforts to make significant breakthroughs.…”

Section: Summary and Overviewmentioning

confidence: 99%

Electric effects reinforce charge carrier behaviour for photocatalysis

Shu,

Qin,

et al. 2024

Energy Environ. Sci.

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Manipulation of interfacial charge dynamics for metal–organic frameworks toward advanced photocatalytic applications

Abstract: Compared to other known materials, metal-organic frameworks (MOFs) have the highest surface area and the lowest densities; as a result, MOFs are advantageous in numerous technological applications, especially in the...

Cited by 6 publications

References 144 publications

Density‐Functional Theory Studies on Photocatalysis and Photoelectrocatalysis: Challenges and Opportunities

Density‐Functional Theory Studies on Photocatalysis and Photoelectrocatalysis: Challenges and Opportunities

Advances in Functional Ceramics for Water Splitting: A Comprehensive Review

Electric effects reinforce charge carrier behaviour for photocatalysis

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