Heterogeneous Interface Engineering of 2D Black Phosphorus‐Based Materials for Enhanced Photocatalytic Performance
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Abstract Photocatalysis has garnered significant attention as a sustainable approach for energy conversion and environmental management. 2D black phosphorus (BP) has emerged as a highly promising semiconductor photocatalyst owing to its distinctive properties. However, inherent issues such as rapid recombination of photogenerated electrons and holes severely impede the photocatalytic efficacy of single BP. The construction/stacking mode of BP with other nanomaterials decreases the recombination rate of carriers and extend its functionalities. Herein, from the perspective of atomic interface and electronic interface, the enhancement mechanism of photocatalytic performance by heterogeneous interface engineering is discussed. Based on the intrinsic properties of BP and corresponding photocatalytic principles, the effects of diverse interface characteristics (point, linear, and planar interface) and charge transfer mechanisms (type I, type II, Z‐scheme, and S‐scheme heterojunctions) on photocatalysis are summarized systematically. The modulation of heterogeneous interfaces and rational regulation of charge transfer mechanisms can enhance charge migration between interfaces and even maximize redox capability. Furthermore, research progress of heterogeneous interface engineering based on BP is summarized and their prospects are looked ahead. It is anticipated that a novel concept would be presented for constructing superior BP‐based photocatalysts and designing other 2D photocatalytic materials.Keywords:
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The stacking of layers forming three-dimensional periodic structures is explored in the general case, where neither the layers nor the stacking need to be close-packed, and the connectivity number for the system may be either two or four. Procedures are described whereby all possible stacking variants can be systematically derived for a given number of layers, and for a given number of possible stacking positions. The latter depends on the structure of the layer and on the stacking vector.
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As an extension of Table 7.1.5B of International Tables for X-ray Crystallography [(1967), Vol. II. Birmingham: Kynoch Press], the possible stacking variants up to ten layers are arranged according to the percentage of hexagonal stacking. A method is given which allows one to calculate the number of possible stacking variants for any number of layers.
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Predicting the strength of stacking interactions involving heterocycles is vital for several fields, including structure-based drug design. While quantum chemical computations can provide accurate stacking interaction energies, these come at a steep computational cost. To address this challenge, we recently developed quantitative predictive models of stacking interactions between drug-like heterocycles and the aromatic amino acids Phe, Tyr, and Trp (DOI: 10.26434/chemrxiv.7628939.v4). These models depend on heterocycle descriptors derived from electrostatic potentials (ESPs) computed using density functional theory and provide accurate stacking interactions without the need for expensive computations on stacked dimers. Herein, we show that these ESP-based descriptors can be reliably evaluated directly from the atom connectivity of the heterocycle, providing a means of predicting both the descriptors and the potential for a given heterocycle to engage in stacking interactions without resorting to any quantum chemical computations. This enables the conversion of simple molecular representations ( e.g . SMILES) directly into accurate stacking interaction energies using a freely-available online tool, thereby providing a way to rapidly rank the stacking abilities of large sets of heterocycles.
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Abstract Aggregation of amyloid‐β (Aβ) plays important roles in the progression of Alzheimer's disease (AD), and various carbon‐based nanomaterials have been shown to significantly inhibit aggregation of Aβ. A new member of the family of two‐dimensional (2D) nanomaterials, black phosphorus (BP), has been successfully prepared. Compared to other nanomaterials, BP has a higher surface‐to‐volume ratio, so it has strong adsorption ability for Aβ, and can thereby regulate the aggregation of Aβ. Herein, black phosphorus (BP) nanomaterials are proposed to regulate the aggregation of Aβ for the first time, and the corresponding mechanism is clarified. This work provides new insight into the development of BP‐based strategies to prevent amyloidosis.
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<p>Predicting the strength of stacking interactions involving heterocycles is vital for several fields, including structure-based drug design. While quantum chemical computations can provide accurate stacking interaction energies, these come at a steep computational cost. To address this challenge, we recently developed quantitative predictive models of stacking interactions between drug-like heterocycles and the aromatic amino acids Phe, Tyr, and Trp (DOI: 10.26434/chemrxiv.7628939.v4). These models depend on heterocycle descriptors derived from electrostatic potentials (ESPs) computed using density functional theory and provide accurate stacking interactions without the need for expensive computations on stacked dimers. Herein, we show that these ESP-based descriptors can be reliably evaluated directly from the atom connectivity of the heterocycle, providing a means of predicting both the descriptors and the potential for a given heterocycle to engage in stacking interactions without resorting to any quantum chemical computations. This enables the conversion of simple molecular representations (<i>e.g</i>. SMILES) directly into accurate<i> </i>stacking interaction energies using a freely-available online tool, thereby providing a way to rapidly rank the stacking abilities of large sets of heterocycles.</p> <p> </p>
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Stacking vs thickness: Stacking between the metal–organic layers (MOLs) of MOFs determines their thickness: the higher the stacking, the higher the thickness. This thickness plays an important role in controlling the function of the material, hence, regulating the stacking in 2D nano-MOFs might be very important. We tuned the stacking by modulating the chemical structure of the organic linkers in a series of isostructural MOFs. AFM, XRPD, FESEM, etc. showed the chemical functionality of the linkers to play a pivotal role in modulating stacking efficiency. Such an approach might open a new avenue in controlling the thickness of 2D materials. More information can be found in the Research Article by B. Manna, S. Ida et al. (DOI: 10.1002/chem.202201665).
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The optical excitations of bilayer black phosphorus with four different stacking patterns.
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