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D.C. LiL. Fang S.K. DengK.Y. Kang L.X. ShenW.H. Wei H.B. Ruan 《Physica B: Condensed Matter》2012,407(8):1238-1243
The total energy and electronic structures for type-I (β phase) and type-VIII (α phase) Ba8Ga16Sn30 clathrates under hydrostatic pressure have been investigated using density functional theory (DFT) calculations. It was found that the type-VIII phase is more stable than the type-I one at ambient conditions and that β→α phase transition can not occur under hydrostatic pressure. The band structures show that the type-I and type-VIII Ba8Ga16Sn30 are indirect semiconductors with band gaps of 0.24 eV and 0.19 eV, respectively. The results suggested that type-I clathrate Ba8Ga16Sn30 has a larger value of the thermoelectric (TE) power than that of type-VIII clathrate. We found that pressure tuning changes the k-point of conduction band minimum (CBM) in the Brillouin zone for β-phase, but it is not the case for α-phase. Furthermore, the results show that the pressure can change the interaction between guest atoms and the host lattice, and consequently results in the decrease of the band gap of β-phase and the increase of the band gap of α-phase, indicating that the pressure effect can play an important role in the magnitude of the TE power. 相似文献
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Jos Renato Guimares Letícia Passos Miranda Roberto Fernandez-Lafuente Paulo Waldir Tardioli 《Molecules (Basel, Switzerland)》2021,26(1)
The performance of the previously optimized magnetic cross-linked enzyme aggregate of Eversa (Eversa-mCLEA) in the enzymatic synthesis of biolubricants by transesterification of waste cooking oil (WCO) with different alcohols has been evaluated. Eversa-mCLEA showed good activities using these alcohols, reaching a transesterification activity with isoamyl alcohol around 10-fold higher than with methanol. Yields of isoamyl fatty acid ester synthesis were similar using WCO or refined oil, confirming that this biocatalyst could be utilized to transform this residue into a valuable product. The effects of WCO/isoamyl alcohol molar ratio and enzyme load on the synthesis of biolubricant were also investigated. A maximum yield of around 90 wt.% was reached after 72 h of reaction using an enzyme load of 12 esterification units/g oil and a WCO/alcohol molar ratio of 1:6 in a solvent-free system. At the same conditions, the liquid Eversa yielded a maximum ester yield of only 34%. This study demonstrated the great changes in the enzyme properties that can be derived from a proper immobilization system. Moreover, it also shows the potential of WCO as a feedstock for the production of isoamyl fatty acid esters, which are potential candidates as biolubricants. 相似文献
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Metalation of CH2OH-substituted triazolium salts with CoCl2 under basic conditions affords C,O-bidentate chelating carbene Co(III) complexes ( 3a , 3b ), while analogous phenyl-substituted triazolium salts produce monodentate carbene Co(II) complexes ( 3c , 3d ). The distinct substituent-induced properties of the metal centers were demonstrated by electrochemical measurements and catalytic activities in two specific processes. The complexes showed appreciable activity in the reduction of C=O bonds through hydrosilylation, with methoxybenzene-functionalized triazolylidene Co(III) complex 3a achieving a high selectivity towards aldehydes vs. ketones with turnover frequencies (TOFs) up to 200 h−1. The C,O-chelate systems were also active catalysts in the Biginelli process, a one-step three-component reaction for efficient dihydropyrimidinone synthesis. Optimization of reaction conditions provides high activity with complex 3a , reaching TOFs of 800 h−1, the highest activity known for cobalt NHC complexes to date. 相似文献
27.
《Current Applied Physics》2015,15(11):1384-1388
Thin-film multi-layer ceramic capacitors (MLCCs) were prepared using high-dielectric constant Bi2Mg2/3Nb4/3O7 thin-films deposited at room temperature via radio-frequency magnetron sputtering. The multi-layer capacitors, in sizes 0402, 0603 and 1005, were well equipped with both inner and outer Cu electrodes. The capacitances of the bi-layer capacitors were twice that of the single-layer version in sizes 0402, 0603, and 1005. The 200 nm-thick Bi2Mg2/3Nb4/3O7 thin-films would be suitable for thin-film multi-layer capacitor applications. 相似文献
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Dr. Kaori Fujisawa Dr. César Beuchat Marie Humbert‐Droz Dr. Adam Wilson Prof. Tomasz A. Wesolowski Dr. Jiri Mareda Dr. Naomi Sakai Prof. Stefan Matile 《Angewandte Chemie (International ed. in English)》2014,53(42):11266-11269
Herein, we address the question whether anion–π and cation–π interactions can take place simultaneously on the same aromatic surface. Covalently positioned carboxylate–guanidinium pairs on the surface of 4‐amino‐1,8‐naphthalimides are used as an example to explore push–pull chromophores as privileged platforms for such “ion pair–π” interactions. In antiparallel orientation with respect to the push–pull dipole, a bathochromic effect is observed. A red shift of 41 nm found in the least polar solvent is in good agreement with the 70 nm expected from theoretical calculations of ground and excited states. Decreasing shifts with solvent polarity, protonation, aggregation, and parallel carboxylate–guanidinium pairs imply that the intramolecular Stark effect from antiparallel ion pair–π interactions exceeds solvatochromic effects by far. Theoretical studies indicate that carboxylate–guanidinium pairs can also interact with the surfaces of π‐acidic naphthalenediimides and π‐basic pyrenes. 相似文献
29.
Zhong Wei Jiang Yang Chun Zou Ting Ting Zhao Shu Jun Zhen Yuan Fang Li Cheng Zhi Huang 《Angewandte Chemie (International ed. in English)》2020,59(8):3300-3306
Synthesizing 2D metal–organic frameworks (2D MOFs) in high yields and rational tailoring of the properties in a predictable manner for specific applications is extremely challenging. Now, a series of porphyrin‐based 2D lanthanide MOFs (Ln‐TCPP, Ln=Ce, Sm, Eu, Tb, Yb, TCPP=tetrakis(4‐carboxyphenyl) porphyrin) with different thickness were successfully prepared in a household microwave oven. The as‐prepared 2D Ln‐TCPP nanosheets showed thickness‐dependent photocatalytic performances towards photooxidation of 1,5‐dihydroxynaphthalene (1,5‐DHN) to synthesize juglone. Particularly, the Yb‐TCPP displayed outstanding photodynamic activity to generate O2? and 1O2. This work not only provides fundamental insights into structure designing and property tailoring of 2D MOFs nanosheets, but also pave a new way to improve the photocatalytic performance. 相似文献
30.
A fully-coupled model for a piezoelectric hetero-junction subjected to a pair of stresses is proposed by discarding the depletion layer approximation. The effect of mechanical loadings on PN junction performance is discussed in detail. Numerical examples are carried out for a p-Si/ZnO-n hetero-junction under a pair of stresses acting on the ntype ZnO portion near the PN interface, where ZnO has the piezoelectric property while Si is not. It is found that the bottom of conduction band is lowered/raised near the two loading points due to the decrease/increase in the electron potential energy there induced by a tensile-stress mode via sucking in majority-carriers from two outside regions, which implies appearance of a potential barrier and a potential well near two loading points. Furthermore, the barrier height and well depth gradually become large with increasing tensile stress such that more and more electrons/holes are inhaled in loading region from the n-/p-zone, respectively. Conversely, rising/dropping of conduction band bottom is brought out near the two loading points by a compressive-stress mode due to the increase/decrease in the potential energy of electrons by pumping out the majority-carriers from the loading region to the two outside regions. Therefore, a potential well and a potential barrier are induced near the two loading points, such that more and more electrons/holes are driven away from the loading region to the n-zone/p-zone, respectively, with the increasing compressive stress. These effects are important to tune the carrier recombination rate near the PN interface. Thus, the present study possesses great referential significance to piezotronic devices. 相似文献