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41.
Dr. Qing Tang 《Chemphyschem》2019,20(4):595-601
Among the widely studied 2D transition metal dichalcogenides (TMDs), MoTe2 has attracted special interest for phase-change applications due to its small 2H-1T′ energy difference, yet a large scale phase transition without structural disruption remains a significant challenge. Recently, an interesting long-range phase engineering of MoTe2 has been realized experimentally by Ca2N electride. However, the interface formed between them has not been well understood, and moreover, it remains elusive how the presence of Ca2N would affect the basal plane reactivity of MoTe2. To address this, we performed density functional theory (DFT) calculations to investigate the potential of tuning the phase stability and chemical reactivity of a MoTe2 monolayer via interacting with Ca2N to form a van der Walls heterostructure. We found that the contact nature at the 2H-MoTe2/Ca2N interface is Schottky-barrier-free, allowing for the spontaneous electron transfer from Ca2N to 2H-MoTe2 to make it strongly n-type doped. Moreover, Ca2N doping significantly lowers the energy of 1T′-MoTe2 and dynamically triggers the 2H-to-1T′ transformation. The Ca2N-induced phase modulation can also be applied to tune the phase energetics of MoS2 and MoSe2. Furthermore, using H adsorption as the testing ground, we also find that the H binding on the basal plane of MoTe2 is enhanced after forming heterostructure with Ca2N, potentially providing basis for surface modification and other related catalytic applications. 相似文献
42.
Two new Zn2Dy2 complexes were constructed from Zn (II) salen‐type Schiff base complex fragment and 2,6‐pyridinedimethanol (H2pdm) or its Br‐substituted analogue (4‐bromopyridine‐2,6‐diyl)dimethanol (H2Brpdm); their molecular formulas are [Zn2Dy2(L)2(pdm)2(MeOH)2](ClO4)2 [ 1 , H2L = N, N′‐ bis(3‐methoxysalicylidene)‐1,3‐diaminopropane] and [Zn2Dy2(L)2(Brpdm)2(MeOH)2](ClO4)2 [ 2 ], the Dy (III) ions of which have a NO7 triangular dodecahedral coordination sphere. The two complexes show not only ferromagnetic interaction but also field‐induced single‐molecule magnet (SMM) behavior, which are rare Dy (III)‐containing cluster complexes with the NO7 triangular dodecahedral coordination sphere that can show good magnetic relaxation. The energy barrier value of complex 2 is higher than those of complex 1 and the Dy (III) complexes with the DyNO7 triangular dodecahedral coordination configuration reported in the literature. 相似文献
43.
Yunliang Liu Peiji Deng Ruqiang Wu Ramadan A. Geioushy Yaxi Li Yixian Liu Fengling Zhou Haitao Li Chenghua Sun 《Frontiers of Physics》2021,16(5):53503
The large-scale production of ammonia mainly depends on the Haber–Bosch process, which will lead to the problems of high energy consumption and carbon dioxide emission. Electrochemical nitrogen fixation is considered to be an environmental friendly and sustainable process, but its efficiency largely depends on the activity and stability of the catalyst. Therefore, it is imperative to develop highefficient electrocatalysts in the field of nitrogen reduction reaction (NRR). In this paper, we developed a BiVO4/TiO2 nanotube (BiVO4/TNT) heterojunction composite with rich oxygen vacancies as an electrocatalytic NRR catalyst. The heterojunction interface and oxygen vacancy of BiVO4/TNT can be the active site of N2 dynamic activation and proton transition. The synergistic effect of TiO2 and BiVO4 shortens the proton transport path and reduces the over potential of chemical reaction. BiVO4/TNT has high ammonia yield of 8.54 μg·h−1·cm−2 and high Faraday efficiency of 7.70% in −0.8 V vs. RHE in 0.1 M Na2SO4 solution. 相似文献
44.
Two-dimensional van der Waals magnetic materials are intriguing for applications in the future spintronics devices, so it is crucial to explore strategy to control the magnetic properties. Here, we carried out first-principles calculations and Monte Carlo simulations to investigate the effect of biaxial strain and hydrostatic pressure on the magnetic properties of the bilayer CrI3. We found that the magnetic anisotropy, intralayer and interlayer exchange interactions, and Curie temperature can be tuned by biaxial strain and hydrostatic pressure. Large compressive biaxial strain may induce a ferromagneticto-antiferromagnetic transition of both CrI3 layers. The hydrostatic pressure could enhance the intralayer exchange interaction significantly and hence largely boost the Curie temperature. The effect of the biaxial strain and hydrostatic pressure revealed in the bilayer CrI3 may be generalized to other two-dimensional magnetic materials. 相似文献
45.
A series of chalcone ligands and their corresponding vanadyl complexes of composition [VO (LI–IV)2(H2O)2]SO4 (where LI = 1,3‐Diphenylprop‐2‐en‐1‐one, LII = 3‐(2‐Hydroxy‐phenyl)‐1‐phenyl‐propenone, LIII = 3‐(3‐Nitro‐phenyl)‐1‐phenyl‐propenone, LIV = 3‐(4‐Methoxy‐phenyl)‐1‐phenyl‐propenone) have been synthesized and characterized using various spectroscopic (Fourier‐transform infrared, electrospray ionization mass, nuclear magnetic resonance, electron paramagnetic resonance, thermogravimetric analysis, vibrating sample magnetometer) and physico‐analytic techniques. Antidiabetic activities of synthesized complexes along with chalcones were evaluated by performing in vitro and in silico α‐amylase and α‐glucosidase inhibition studies. The obtained results displayed moderate to significant inhibition activity against both the enzymes by vanadyl chalcone complexes. The most potent complexes were further investigated for the enzyme kinetic studies and displayed the mixed inhibition for both the enzymes. Further, antioxidant activity of vanadyl chalcone complexes was evaluated for their efficiency to release oxidative stress using 2,2‐diphenyl‐1‐picryl‐hydrazyl‐hydrate assay, and two complexes (Complexes 2 and 4 ) have demonstrated remarkable antioxidant activity. All the complexes were found to possess promising antidiabetic and antioxidant potential. 相似文献
46.
The N–N bond is present in many important organic compounds, such as hydrazines, pyrazoles, azos, etc. Many methods based on transition metal catalyzed N–N coupling or functionalization of hydrazine have been reported for the synthesis of N–N containing organic compounds. In recent years, electrochemical dehydrogenative N–H/N–H coupling has become a powerful tool for the construction of N–N bearing organic compounds. The electrochemical methods employ electrons as traceless redox reagents instead of chemicals and produce hydrogen as the only byproduct. In this review, we summarize the recent advances in the electrochemical dehydrogenative N–H/N–H coupling reactions with focus on the mechanistic insights and synthetic applications of these transformations. 相似文献
47.
This study investigated the effects of different treatment of alkaline pH-shifting on milk protein concentrate (MPC), micellar casein concentrate (MCC) and whey protein isolate (WPI) assisted by the same ultrasound conditions, including changes in the physicochemical properties, solubility and foaming capacity. The solubility of milk proteins had a significant increase with gradual enhancement of ultrasound-assisted alkaline pH-shifting (p < 0.05), especially for MCC up to 99.50 %. Also, treatment made a significant decline in the particle size of MPC and MCC, as well as the turbidity of the proteins (p < 0.05). The foaming capacity of MPC, MCC, and WPI was all improved, especially at pH 11, and at this pH, the milk protein also showed the highest surface hydrophobicity. The best foaming capacity at pH 11 was the result of the combined effect of particle size, potential, protein conformation, solubility, and surface hydrophobicity. In conclusion, ultrasound-assisted pH-shifting treatment was found to be effective in improving the physicochemical properties and solubility and foaming capacity of milk proteins, especially MCC, with promising application prospect in food industry. 相似文献
48.
49.
《Operations Research Letters》2022,50(3):274-280
The minimum k-enclosing ball problem seeks the ball with smallest radius that contains at least k of m given points. This problem is NP-hard. We present a branch-and-bound algorithm on the tree of the subsets of k points to solve this problem. Our method is able to solve the problem exactly in a short amount of time for small and medium sized datasets. 相似文献
50.