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1.
《International Journal of Hydrogen Energy》2022,47(99):41783-41794
To satisfy arising energy needs and to handle the forthcoming worldwide climate transformation, the major research attention has been drawn to environmentally friendly, renewable and abundant energy resources. Hydrogen plays an ideal and significant role is such resources, due to its non-carbon based energy and production through clean energy. In this work, we have explored catalytic activity of a newly predicted haeckelite boron nitride quantum dot (haeck-BNQD), constructed from the infinite BN sheet, for its utilization in hydrogen production. Density functional theory calculations are employed to investigate geometry optimization, electronic and adsorption mechanism of haeck-BNQD using Gaussian16 package, employing the hybrid B3LYP and wB97XD functionals, along with 6–31G(d,p) basis set. A number of physical quantities such as HOMO/LUMO energies, density of states, hydrogen atom adsorption energies, Mulliken populations, Gibbs free energy, work functions, overpotentials, etc., have been computed and analysed in the context of the catalytic performance of haeck-BNQD for the hydrogen-evolution reaction (HER). Based on our calculations, we predict that the best catalytic performance will be obtained for H adsorption on top of the squares or the octagons of haeck-BNQD. We hope that our prediction of most active catalytic sites on haeck-BNQD for HER will be put to test in future experiments. 相似文献
2.
Chunsheng Wang Yishuang Wang Mingqiang Chen Defang Liang Zhonglian Yang Wen Cheng Zhiyuan Tang Jun Wang Han Zhang 《International Journal of Hydrogen Energy》2021,46(7):5852-5874
Given the continuing issues of environment and energy, methane dry reforming for syngas production have sparked interest among researchers, but struggled with the process immaturity owing to catalyst deactivation. This review summarizes the recent advances in the development of efficient and stable catalysts with strong resistance to coking and metal sintering, including the application of novel materials, the assessment of advanced characterizations and the compatibility to improved reaction system. One feasible option is the crystalline oxide catalysts (perovskite, pyrochlore, spinel and LDHs), which feature a fine metal dispersion and surface confinement effect via a metal exsolution strategy and exhibit superior reactivity and stability. Some new materials (h-BN, clays and MOFs) also extend the option because of their unique morphology and microstructure. It also is elaborated that progresses were achieved in advanced characterizations application, leading to success in the establishment of reaction mechanisms and attributions to the formed robust catalysts. In addition, the perspective described the upgrade of reaction system to a higher reaction efficiency and milder reaction conditions. The combination of efficient reaction systems and robust catalysts paves a way for a scaling-up application of the process. 相似文献
3.
Shuang Chen Chao Yu Zhanfang Cao Xiaoping Huang Shuai Wang Hong Zhong 《International Journal of Hydrogen Energy》2021,46(10):7037-7046
The development of efficient and stable oxygen evolution reaction (OER) catalysts is an ongoing challenge. In order to solve the problem of low oxygen evolution efficiency of the current OER catalysts, a novel material was synthesized by the incorporation of NiFeCr-LDH and MoS2, and its structural and electrochemical properties were also investigated. The introduction of MoS2 improves the electrochemical performance of NiFeCr-LDH. The polarization curve shows that the potential of composite material is only 1.50 V at a current density of 10 mA cm?2, which is far superior to commercial precious metal catalysts. In addition, the stability experiment shows that the composite material has excellent stability, and the current density has little change after 500 cycles. Furthermore, we found that some metal ions, such as Ni, Cr and Mo, exist in the form of high valence on the surface of NiFeCr-LDH@MoS2, which is also conducive to the occurrence of oxygen evolution reaction. 相似文献
4.
Poly(l ‐lactic acid) (PLLA) is a biodegradable and biocompatible thermoplastic polyester produced from renewable sources, widely used for biomedical devices, in food packaging and in agriculture. It is a semicrystalline polymer, and as such its properties are strongly affected by the developed semicrystalline morphology. As a function of the crystallization temperature, PLLA can form different crystal modifications, namely α′‐crystals below about 120 °C and α‐crystals at higher temperatures. The α′ modification is therefore of special importance as it may be the preferred polymorph developing at processing‐relevant conditions. It is a metastable modification which typically transforms into the more stable α‐crystals on annealing at elevated temperature. The structure, kinetics of formation and thermodynamics of α′‐ and α‐crystals of PLLA are reviewed in this contribution, together with the effect of α′‐/α‐crystal polymorphism on the properties of PLLA. © 2018 Society of Chemical Industry 相似文献
5.
In the presence of modified methylaluminoxane as cocatalyst, the behavior of a binary catalytic system based on pyridine-imine nickel ( N ) and iron ( F ) catalysts was evaluated in order to reach a proper mixture of polyethylene (PE). A computational study along with kinetic profile suggested that the catalyst F with higher electron affinity (A) and electrophilicity (ω) in the methyl cationic active center and stronger interaction with the monomer led to high integrated monomer consumption and higher activity. In addition, the samples produced by the mixture of catalysts showed a higher value of [19.4 × 104 g (PE) mol (Fe+Ni)−1 h−1)], melting point (127.8 °C), and crystallinity extent (41.29%) than the samples produced by the single catalysts. The addition of multiwalled carbon nanotubes (MWCNT) into the polymerization media reduced the activity of catalysts [from 7.50 × 104 to 0.66 × 104 g (PE) mol (Fe+Ni)−1 h−1] and the thermal properties of the low-density polyethylene nanocomposite samples. However, the sample containing 2.33% MWCNT20-30 improved the total thermal stability of the neat polyethylene blend up to 400 °C. Scanning electron microscope images of the samples demonstrated irregular to virtually uniform morphologies were obtained through the in situ and solution-mixing techniques. © 2019 Wiley Periodicals, Inc. J. Appl. Polym. Sci. 2019 , 136, 47376. 相似文献
6.
Water contamination is a global challenge impacting both the environment and human health with significant economic and social costs. The growing scarcity of usable water resources requires effective treatment of wastewater. In this context, developing cheaper, safer and more efficient wastewater treatment technologies are the need of the hour. One promising approach that several studies have reported success has been the usage of nanomaterials in water and waste water management. The rapid progress of research in nanomaterial sciences has shown their growing potential; however, there has not been a great amount of information available on their implementation. This review focuses on developments in nanotechnology that hold strong potential for wastewater treatment. The review covers key techniques in nanomaterial‐based water treatments including adsorption, filtration and photocatalysis with recent examples showing how to improve their properties and efficiencies according to the need. 相似文献
7.
In this study, AA7075 aluminum matrix composites reinforced with the combination of SiC, Al2O3, and B4C particles were fabricated by the liquid metal infiltration method. The effects of the relative ratio of B4C and Al2O3 particles on the microstructural, wear, and corrosion features of the composite samples were analyzed using XRD, light metal microscopy, SEM, EDS, Brinell hardness, ball-on-disc type tribometer, and potentiodynamic polarization devices. It was determined that infiltration occurred more successfully, and homogenously distributed particles with reduced porosity were obtained as the amount of Al2O3 increased. Worn surface studies revealed that the specimens were predominantly worn by abrasion and adhesion. The increase in B4C/Al2O3 ratio caused a decrease in the hardness and wear strength, whereas it increased the corrosion resistance. 相似文献
8.
Peng Li Haibin Jiang Ariel Barr Zhichu Ren Rui Gao Hua Wang Weiwei Fan Meifang Zhu Guiyin Xu Ju Li 《Advanced functional materials》2021,31(51):2105845
Mercury, lead, and cadmium are among the most toxic and carcinogenic heavy metal ions (HMIs), posing serious threats to the sustainability of aquatic ecosystems and public health. There is an urgent need to remove these ions from water by a cheap but green process. Traditional methods have insufficient removal efficiency and reusability. Structurally robust, large surface-area adsorbents functionalized with high-selectivity affinity to HMIs are attractive filter materials. Here, an adsorbent prepared by vulcanization of polyacrylonitrile (PAN), a nitrogen-rich polymer, is reported, giving rise to PAN-S nanoparticles with cyclic π-conjugated backbone and electronic conductivity. PAN-S can be coated on ultra-robust melamine (ML) foam by simple dipping and drying. In agreement with hard/soft acid/base theory, N- and S-containing soft Lewis bases have strong binding to Hg2+, Pb2+, Cu2+, and Cd2+, with extraordinary capture efficiency and performance stability. Furthermore, the used filters, when collected and electrochemically biased in a recycling bath, can release the HMIs into the bath and electrodeposit on the counter-electrode as metallic Hg0, Pb0, Cu0, and Cd0, and the PAN-S@ML filter can then be reused at least 6 times as new. The electronically conductive PAN-S@ML filter can be fabricated cheaply and holds promise for scale-up applications. 相似文献
9.
Jinming Wang Meng Yang Guodong Zou Di Liu Qiuming Peng 《Advanced functional materials》2021,31(21):2101180
Lithium (Li) metal, as an appealing candidate for the next-generation of high-energy-density batteries, is plagued by its safety issue mainly caused by uncontrolled dendrite growth and infinite volume expansion. Developing new materials that can improve the performance of Li-metal anode is one of the urgent tasks. Herein, a new MXene derivative containing pure rutile TiO2 and N-doped carbon prepared by heat-treating MXene under a mixing gas, exhibiting high chemical activity in molten Li, is reported. The lithiation MXene derivative with a hybrid of LiTiO2-Li3N-C and Li offers outstanding electrochemical properties. The symmetrical cell assembling lithiation MXene derivative hybrid anode exhibits an ultra-long cycle lifespan of 2000 h with an overpotential of ≈30 mV at 1 mA cm−2, which overwhelms Li-based anodes reported so far. Additionally, long-term operations of 34, 350, and 500 h at 10 mA cm−2 can be achieved in symmetrical cells at temperatures of −10, 25, and 50 °C, respectively. Both experimental tests and density functional theory calculations confirm that the LiTiO2-Li3N-C skeleton serves as a promising host for Li infusion by alleviating volume variation. Simultaneously, the superlithiophilic interphase of Li3N guides Li deposition along the LiTiO2-Li3N-C skeleton to avoid dendrite growth. 相似文献
10.
《Ceramics International》2022,48(6):7622-7628
Strain-mediated coupling between the magnetic and electrically ordered phases plays a significant role in magnetoelectric (ME) nano-composites. This study explores a method to analyse and quantify interfacial strain using a grazing angle scan (α) in a ME composite optimised for a specific microstructure. The details of strain around the interface CoFe2O4 (CFO) – 0.93Na0.5Bi0.5TiO3 – 0.07BaTiO3 (NBT-BT) was determined by performing ‘α’ scan, in order to gather information at various depths of the NBT-BT layer around maximum intensity (110) reflection. The strain around the interface was observed to dominate over a spatial region of ~20–30 nm away from the interface. The Piezoresponse force microscopy (PFM) studies performed near the interface reveal that the strain constrain experienced by the ferroelectric layer operates such that polarisation rotation and domain wall motion are constrained compared to the strain relaxed region of the film. For effective strain transfer, heterostructures grown with optimised thicknesses (~20–30 nm) exhibited a superior inverse piezomagnetic effect. 相似文献