Latest ArticlesTwo dimensional (2D) materials based on boron and carbon have attracted wide attention due to their unique properties. BC compounds have rich active sites and diverse chemical coordination, showing great potential in optoelectronic applications. However, due to the limitation of calculation and experimental conditions, it is still a challenging task to predict new 2D BC monolayer materials. Specifically, we utilized Crystal Diffusion Variational Autoencoder (CDVAE) and pre-trained Materials Graph Neural Network with 3-Body Interactions (M3GNet) model to generate novel and stable BCP materials. Each crystal structure was treated as a high-dimensional vector, where the encoder extracted lattice information and element coordinates, mapping the high-dimensional data into a low-dimensional latent space. The decoder then reconstructed the latent representation back into the original data space. Additionally, our designed attribute predictor network combined the advantages of dilated convolutions and residual connections, effectively increasing the model's receptive field and learning capacity while maintaining relatively low parameter count and computational complexity. By progressively increasing the dilation rate, the model can capture features at different scales. We used the DFT data set of about 1600 BCP monolayer materials to train the diffusion model, and combined with the pre-trained M3GNet model to screen the best candidate structure. Finally, we used DFT calculations to confirm the stability of the candidate structure. The results show that the combination of generative deep learning model and attribute prediction model can help accelerate the discovery and research of new 2D materials, and provide effective methods for exploring the inverse design of new two-dimensional materials.
Maintaining high metal dispersion of supported metal catalysts to achieve superior reactivity under harsh conditions poses one of the main challenges for their practical applications. Constructing and regulating the strong metal-support interactions (SMSI) by diverse methodologies has emerged as one of the promising approaches to fabricating robust supported metal catalysts. In this study, we report an L-ascorbic acid (AA)-inducing strategy to generate SMSI on a titania-supported gold (Au) catalyst after high-temperature treatment in an inert atmosphere (600 ℃, N2). The AA-induced SMSI can efficiently stabilize Au nanoparticles (NPs) and preserve their catalytic performance. The detailed study reveals that the key to realizing this SMSI is the generation of oxygen vacancies within the TiO2 support induced by the adsorbed AA, which drives the formation of the TiOx permeable layer onto the Au NPs. The strategy could be extended to TiO2-supported Au catalysts with different crystal phases and platinum group metals, such as Pt, Pd, and Rh. This work offers a promising novel route to design stable and efficient supported noble metal catalysts by constructing SMSI using simple reducing organic adsorbent.
Enhancement of the nonlinear optical (NLO) output power of lasers requires urgent development of an NLO crystal with a significant second-harmonic generation (SHG) response and sufficient birefringence for phase-matching capability; however, simultaneously optimizing these two key parameters remains a great challenge. In contrast to traditional single-anion units, the stereochemically-active lone pair Sb3+ ion is coordinated by S2− and I− ions to yield the mixed-anionic SbSI chalcohalide that can enhance hyperpolarizability and anisotropic polarizability concurrently. As anticipated, SbSI exhibited the largest SHG response (5.7 × AgGaS2@1.91 µm) among phase-matching Sb-based sulfides, the favorable laser-induced damage threshold (LIDT, 2.3 × AgGaS2@2.09 µm), and the giant calculated birefringence (0.62@1.91 µm). Structural analysis and computational simulations indicate that the highly polarizable mixed anion determine the enormous SHG response and birefringence.
The realization of high-efficiency photocatalysis is greatly meaningful to overcome the issues of current energy and environment, in which the core factor is the exploration of photocatalysts with promising semiconductor properties. The Cu-based metal sulfide photocatalysts of CuSbS2 and its derivative of bournonite CuPbSbS3 possess the features of earth-abundant elements, strong photostability, visible-light range bandgap, and high absorption coefficient, possessing great potential for the realization of efficient photocatalytic applications. Although the photocatalysts of CuSbS2 and CuPbSbS3 have been investigated in photocatalysis application of hydrogen production and degradation, the exploration process is still in the early-development stage. In this review, the design concept and semiconductor properties of CuSbS2 and CuPbSbS3 are firstly introduced. Subsequently, the photocatalytic applications of CuSbS2 and CuPbSbS3 photocatalysts, mainly including hydrogen production and degradation, are systematically reviewed. Finally, the challenges and prospects for the further exploration of CuSbS2 and CuPbSbS3 photocatalysts are provided.
Charge-neutral method (CNM) is extensively used in investigating the performance of catalysts and the mechanism of N2 electrochemical reduction (NRR). However, disparities remain between the predicted potentials required for NRR by the CNM methods and those observed experimentally, as the CNM method neglects the charge effect from the electrode potential. To address this issue, we employed the constant electrode potential (CEP) method to screen atomic transition metal-N-graphene (M1/N-graphene) as NRR electrocatalysts and systematically investigated the underlying catalytic mechanism. Among eight types of M1/N-graphene (M1 = Mo, W, Fe, Re, Ni, Co, V, Cr), W1/N-graphene emerges as the most promising NRR electrocatalyst with a limiting potential as low as −0.13 V. Additionally, the W1/N-graphene system consistently maintains a positive charge during the reaction due to its Fermi level being higher than that of the electrode. These results better match with the actual circumstances compared to those calculated by conventional CNM method. Thus, our work not only develops a promising electrocatalyst for NRR but also deepens the understanding of the intrinsic electrocatalytic mechanism.
Sluggish conversion reaction kinetics and spontaneous shuttle effect of lithium polysulfides (LiPSs) are deemed as the two big mountains that hinder the practical application of lithium-sulfur batteries (LSBs). Herein, dual-defect engineering strategy is implemented by introducing boron-doping and phosphorus-vacancy sites with MoP@NC composite as the precursor. Based on the experimental characterizations and theoretical calculations, B-MoP1-x@NC-based electrode presents low oxidation potential, high lithium diffusivity, small Tafel slope and strong adsorption capability for polysulfides, which is beneficial to enhance the adsorption capability for LiPSs, reduce the lithium diffusion energy barriers and Gibbs free energy for the conversion reactions of LiPSs. As demonstrated, the corresponding Li-S/B-MoP1-x@NC batteries can remain high reversible capacity of 753 mAh/g at 0.5 C after 300 cycles, and keep a stable capacity of 520 mAh/g at 0.5 C after 100 cycles even at the high-loading content of 5.1 mg/cm2. According to the results of in-situ UV–vis spectra, the satisfactory battery performance majorly originates from the existence of dual-defect characteristics in B-MoP1-x@NC catalyst, which effectively promotes the conversion reaction kinetics of LiPSs, and restrains the shuttle behavior of LiPSs. The key ideas of this work will enlighten the development of catalytic cathode materials for sulfur-based secondary batteries.
Utilizing superwettability micro/nanostructures to enhance the condensation heat transfer (CHT) performance of engineering materials has attracted great interest due to its values in basic research and technological innovations. Currently, exploring facile micro/nanofabrication approaches to create high-efficiency CHT surfaces has been one of research hotspots. In this work, we propose and demonstrate a type of new superwettability hybrid surface for high-efficiency CHT, which consists of superhydrophobic nanoneedle arrays and triangularly-patterned superhydrophilic microdots (SMDs). Such hybrid surface can be fabricated by the facile growth of densely-packed ZnO nanoneedles on the Zn-electroplated copper surface followed by fluorosilane modification and mask-assisted photodegradation. Through regulating the diameters and interspaces of SMDs, we obtain the optimized triangularly-patterned hybrid surface, which shows 42.7% higher CHT coefficient than the squarely-patterned hybrid surface and 58.5% higher CHT coefficient than the superhydrophobic surface. The key of such hybrid surface design is to considerably increase CHT coefficient brought about by SMD-triggered drop sweeping at the cost of slightly reducing heat transfer area of superhydrophobic functional zone for drop jumping. Such new strategy helps develop advanced CHT surfaces for high-efficiency electronic cooling and energy utilization.
Achieving seamless tiling through the self-assembly of organic species has long fascinated scientists for its potential applications across various fields. However, constructing periodic nanostructures with high-order tessellation remains challenging, particularly in achieving precise control at the supramolecular level. In this study, we present the successful creation of multiple seamless 2D tessellations on Au (111) surface using versatile hexagonal tiles derived from a singular molecular unit, namely 2,6,10-tribromotricycloquinazoline. Through scanning tunneling microscopy imaging, seven distinct 2D tessellations, ranging from regular to semiregular to k-uniform tilings, are unveiled at the molecular level. Density functional theory calculations provide a theoretical basis for the formation of these complex 2D tessellation, highlighting the important role of the variability of Br···Br/H contacts in facilitating complex seamless 2D tessellations on surface. This work opens avenues for exploring possibilities in constructing intricate tiling patterns with diverse applications.
Efficient and stable electrocatalyst for oxygen evolution reaction (OER) in acidic environment is vital for polymer electrolyte membrane water electrolysis (PEMWE). In this work, we have devised the formation of heterostructured RuO2/MnO2 with nanoflower structure for acidic OER catalysis. Compared to commercial RuO2, the overpotential at 50 mA/cm2 is decreased by 36 mV, corresponding to a 3.7-fold better mass activity. The boosted acidic OER performance is attributed to the heterostructure inducing more electrons are filled in eg orbital of Ru atom triggering a better deprotonation of bridge oxygen atom in Ru-Obri-Mn structure evidenced by pH-independent cyclic voltammetry test. Moreover, RuO2/MnO2 sustains its acidic OER activity within 20 h, longer than commercial RuO2. The membrane electrode assembly (MEA) test suggests than only 2.18 V is required to achieve a current density of 5 A/cm2. The theoretical calculation reveals that the eg filling of Ru atom is increased from 2.18 to 2.39 after MnO2 incorporation, reducing the energy for the formation of *OOH moiety.
As one of the most essential components in photocuring system, photoinitiators (PIs) exert a crucial influence on the properties of the cured product. However, commercially available PIs encounter challenges in simultaneously achieving efficient photoinitiation performance and excellent light absorption properties, significantly limiting their applications in various fields. Here, two bis-chalcones and four corresponding oxime esters (OXEs) were designed and synthesized as highly efficient PIs. Featuring a structure comprising bis-chalcone and two diphenyl sulfides, the conjugated systems in these compounds enhance their light-absorption properties in near-ultraviolet and visible region, effectively. Both the frontier molecular orbital simulations and excited state calculations suggest the contribution of sulfur atoms to electron delocalization and the formation of conjugated structure. Due to the high reactivity of the NO bond in OXE moiety, the four OXEs exhibit exceptional free radical photoinitiating ability in commercial acrylic monomers/oligomers with LED@365 nm as light source. Notably, one of them demonstrates superior performance in the photoinitiation of multifunctional crosslinker, achieving more than 70% conversion within 3 s, coupled with outstanding absorption at 365 nm. These chalcone-based OXEs are considered to exert significant potential in the realm of free radical photocuring.
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