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101.
Carbon nanostructures (CNS) with high electrical conductivity and unique branched structure of carbon nanotubes combined with NiO nanofibers (NFs) were used as anode for lithium-ion batteries. CNS works as a framework substrate for the anodic conversion reaction of nickel oxide (NiO). Electrochemical performance and behavior of CNS/NiO anodes is compared with the conventional carbon (C)/NiO anodes. CNS/NiO NF-based anode retains high specific capacity under different current densities compared to C/NiO anode. Moreover, specific capacity as high as 450 mAh/g for CNS/NiO NF anode is observed compared to only 90 mAh/g for C/NiO NFs using a current density of 500 mA/g after 500 cycles. This improved performance is attributed to the highly conductive network of CNS leading to efficient charge transfer. The high porosity, electrical conductivity as well as the branched and networked nature of CNS reveal to be of critical importance to allow the electrochemical conversion reactions. 相似文献
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Coverage‐ and Temperature‐Dependent Metalation and Dehydrogenation of Tetraphenylporphyrin on Cu(111) 下载免费PDF全文
Michael Röckert Matthias Franke Quratulain Tariq Stefanie Ditze Michael Stark Patrick Uffinger Daniel Wechsler Upendra Singh Dr. Jie Xiao Dr. Hubertus Marbach Prof. Dr. Hans‐Peter Steinrück Dr. Ole Lytken 《Chemistry (Weinheim an der Bergstrasse, Germany)》2014,20(29):8948-8953
Using temperature‐programmed desorption, supported by X‐ray photoelectron spectroscopy and scanning tunneling microscopy, a comprehensive overview of the main reactions of 5,10,15,20‐tetraphenyl‐21H,23H‐porphyrin (2HTPP) on Cu(111) as a function of coverage and temperature is obtained. Three reactions were identified: metalation with Cu substrate atoms, stepwise partial dehydrogenation, and finally complete dehydrogenation. At low coverage the reactions are independent of coverage, but at higher coverage metalation becomes faster and partial dehydrogenation slower. This behavior is explained by a weaker interaction between the iminic nitrogen atoms and the Cu(111) surface in the high‐coverage checkerboard structure, leading to faster metalation, and the stabilizing effect of T‐type interactions in the CuTPP islands formed at high coverage after metalation, leading to slower dehydrogenation. Based on the amount of hydrogen released and the appearance in STM, a structure of the partially dehydrogenated molecule is suggested. 相似文献
106.
Naveen Kosar Khurshid Ayub Mazhar A. Gilani Faheem Shah Tariq Mahmood 《International journal of quantum chemistry》2020,120(4):e26106
Grignard reactions are of importance in organic chemistry for the synthesis β-keto esters and diethyl malonate, alcohols, aldehydes or ketones, monocarboxylic acids, and other organometallic compounds. Generally, the heterolytic dissociation of C─Mg bond in Grignard reagent is the key step in these reactions. Recently, homolytic cleavage of the C─Mg bond in Grignard reagents has been reported in the preparation of stable radicals. These reactive species react with other compounds, which result in the formation of hydrocarbons and their derivatives. Therefore, the study of homolytic cleavage of C─Mg bonds is quite vital to better understand the kinetics and thermodynamics of these reactions. In the current study, a benchmark approach is adopted to find a cost-effective and accurate density functional (DF) for bond dissociation energies measurement of the C─Mg bond of Grignard reagents. Twenty-nine DFs from 13 density functional theory (DFT) classes with three types of basis sets (Pople' 6-31G(d) and 6-311G(d), Dunning's aug-cc-pVDZ, and Karlsruhe' def2-SVP basis sets) are implemented for the measurement of dissociation energies of the C─Mg bond. Theoretical dissociation energy values are compared with experimental reported values of the C─Mg bond of selected Grignard reagents. TPSSTPSS of the meta-GGA class with 6-31G (d) basis set gave accurate results, and its Pearson's correlation is 0.95. SD, root mean square deviation, and mean unsigned error of this method are 2.36 kcal mol−1, 2.33 kcal mol−1, and −0.46 kcal mol−1, respectively. TPSSTPSS of the meta-GGA class is a one-electron, self-interaction, error-free Tao-Perdew-Staroverov-Scuseria functional that performed better with the 6-31G(d) basis set. 相似文献
107.
Mat Yazik M. H. H. Sultan M. T. M. Shah Ain U. Norkhairunnisa M. 《Journal of Thermal Analysis and Calorimetry》2020,139(1):147-158
Journal of Thermal Analysis and Calorimetry - In the present study, a shape memory epoxy polymer (SMEP) system was prepared from commercially available EPON 826 and NGDE, and then, 0.5%, 1.0% and... 相似文献
108.
Reka Geczy Niels Johan Christensen Kim K. Rasmussen Ildik Klomista Manish K. Tiwari Pratik Shah Seong Wook Yang Morten J. Bjerrum Peter W. Thulstrup 《Angewandte Chemie (International ed. in English)》2020,59(37):16091-16097
Fluorescent, DNA‐stabilized silver nanoclusters (DNA‐AgNCs) are applied in a range of applications within nanoscience and nanotechnology. However, their diverse optical properties, mechanism of formation, and aspects of their composition remain unexplored, making the rational design of nanocluster probes challenging. Herein, a synthetic procedure is described for obtaining a high yield of emissive DNA‐AgNCs with a C‐loop hairpin DNA sequence, with subsequent purification by size‐exclusion chromatography (SEC). Through a combination of optical spectroscopy, gel electrophoresis, inductively coupled plasma mass spectrometry (ICP‐MS), and small‐angle X‐ray scattering (SAXS) in conjunction with the systematic study of various DNA sequences, the low‐resolution structure and mechanism of the formation of AgNCs were investigated. Data indicate that fluorescent DNA‐AgNCs self‐assemble by a head‐to‐head binding of two DNA hairpins, bridged by a silver nanocluster, resulting in the modelling of a dimeric structure harboring an Ag12 cluster. 相似文献
109.
Meera A. Shah Samuel Raynes Dr. David C. Apperley Dr. Russell A. Taylor 《Chemphyschem》2020,21(7):673-679
The first selective oxidation of methane to methanol is reported herein for zinc-exchanged MOR (Zn/MOR). Under identical conditions, Zn/FER and Zn/ZSM-5 both form zinc formate and methanol. Selective methane activation to form [Zn-CH3]+ species was confirmed by 13C MAS NMR spectroscopy for all three frameworks. The percentage of active zinc sites, measured through quantitative NMR spectroscopy studies, varied with the zeolite framework and was found to be ZSM-5 (5.7 %), MOR (1.2 %) and FER (0.5 %). For Zn/MOR, two signals were observed in the 13C MAS NMR spectrum, resulting from two distinct [Zn-CH3]+ species present in the 12 MR and 8 MR side pockets, as supported by additional NMR experiments. The observed products of oxidation of the [Zn-CH3]+ species are shown to depend on the zeolite framework type and the oxidative conditions used. These results lay the foundation for developing structure–function correlations for methane conversion over zinc-exchanged zeolites. 相似文献
110.
Anju Goyal Aditya Sharma Jasanpreet Kaur Sapna Kumari Madhukar Garg Rakesh K. Sindhu Md. Habibur Rahman Muhammad Furqan Akhtar Priti Tagde Agnieszka Najda Barbara Banach-Albiska Katarzyna Masternak Ibtesam S. Alanazi Hanan R. H. Mohamed Attalla F. El-kott Muddaser Shah Mousa O. Germoush Hamdan S. Al-malky Salman H. Abukhuwayjah Ahmed E. Altyar Simona G. Bungau Mohamed M. Abdel-Daim 《Molecules (Basel, Switzerland)》2022,27(3)