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The effect of charge on the dihydrogen storage capacity of Sc2–C6H6 has been investigated at B3LYP-D3/6-311G(d,p) level. The neutral system Sc2–C6H6 can store 8H2 with gravimetric density of 8.76 wt %, and one H2 dissociates and bonds atomically on the scandium atom. The adsorption of 8H2 on Sc2–C6H6 is energetically favorable below 155 K. The atom-centered density matrix propagation (ADMP) molecular dynamics simulations show that Sc2–C6H6 can adsorb 3H2 within 1000 fs at 300K. Compared with Sc2–C6H6, the charged systems can adsorb more hydrogen molecules with higher gravimetric density, and all the H2 are adsorbed in the molecular form. The gravimetric densities of Sc2–C6H6+ and Sc2–C6H62+ are 9.75 and 10.71 wt%. Moreover, the maximum adsorption of charged systems are favorable in wider temperature range. Most importantly, the ADMP-MD simulations indicate that Sc2–C6H62+ can adsorb 6 hydrogen molecules within 1000 fs at 300K. It can be found that the gravimetric density (6.72 wt%) of Sc2–C6H62+ still exceeds the target of US Department of Energy (DOE) under ambient conditions. 相似文献
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Wireless Personal Communications - Current mobile communications technology relies heavily on efficient design of antennas, where the operational characteristics of the wireless communication... 相似文献
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D. Kherifi H. Belhouchet S. Ramesh K.Y. Sara Lee A. Kenzour S. Djoualah M.K.G. Abbas Y.H. Wong S. Ramesh 《Ceramics International》2021,47(12):16483-16490
In this work, the sintering behaviour of fluorapatite (FAp)–silicate composites prepared by mixing variable amounts of natural quartz (2.5 wt% to 20 wt%) and FAp was studied. The composites were pressureless sintered in air at temperatures from 1000 °C to 1350 °C. The effects of temperatures on the densification, phase formation, chemical bonding and Vickers hardness of the composites were evaluated. All the samples exhibited mixed phase, comprising FAp and francolite as the major constituents along with some minor phases of cristobalite, wollastonite, dicalcium silicate and/or whitlockite dependent on the quartz content and sintering temperature. The composite containing 2.5 wt% quartz exhibited the best sintering properties. The highest bulk density of 3 g/cm3 and a Vickers hardness of >4.2 GPa were obtained for the 2.5 wt% quartz–FAp composite when sintered at 1100 °C. The addition of quartz was found to alter the microstructure of the composites, where it exhibited a rod-like morphology when sintered at 1000 °C and a regular rounded grain structure when sintered at 1350 °C. A wetted grain surface was observed for composites containing high quartz content and was believed to be associated with a transient liquid phase sintering. 相似文献
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Yang Yueyi Wang Lide Chen Huang Wang Chong 《Analog Integrated Circuits and Signal Processing》2021,107(3):605-616
Analog Integrated Circuits and Signal Processing - Fault diagnosis of analog circuit is critical to improve safety and reliability in electrical systems and reduce losses. Traditional fault... 相似文献
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Lai-Ying Leong Teck-Soon Hew Keng-Boon Ooi Alain Yee Loong Chong Voon-Hsien Lee 《Information & Management》2021,58(2):103416
This paper examines what influences trust in mobile social commerce environment. Drawing on trust-based acceptance model (i.e. cognitive and emotional trust) and online review features (i.e. profile photo, linguistic style, and reported experience), we examine how these factors affect trust in mobile social commerce. Hypotheses were tested using survey data. The results of our model showed that there are significant influences of profile photo, reported experience, cognitive, and emotional trust towards trust in ms-commerce. This work contributes to existing literature by examining the roles of previous trust in mobile payments and online reviews on trust in mobile social commerce. 相似文献
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Timothy Zurrer Kenneth Wong Jonathan Horlyck Emma C. Lovell Joshua Wright Nicholas M. Bedford Zhaojun Han Kang Liang Jason Scott Rose Amal 《Advanced functional materials》2021,31(9):2007624
The vast chemical and structural tunability of metal–organic frameworks (MOFs) are beginning to be harnessed as functional supports for catalytic nanoparticles spanning a range of applications. However, a lack of straightforward methods for producing nanoparticle-encapsulated MOFs as efficient heterogeneous catalysts limits their usage. Herein, a mixed-metal MOF, NiMg-MOF-74, is utilized as a template to disperse small Ni nanoclusters throughout the parent MOF. By exploiting the difference in Ni O and Mg O coordination bond strength, Ni2+ is selectively reduced to form highly dispersed Ni nanoclusters constrained by the parent MOF pore diameter, while Mg2+ remains coordinated in the framework. By varying the ratio of Ni to Mg in the parent MOF, accessible surface area and crystallinity can be tuned upon thermal treatment, influencing CO2 adsorption capacity and hydrogenation selectivity. The resulting Ni nanoclusters prove to be an active catalyst for CO2 methanation and are examined using extended X-ray absorption fine structure and X-ray photoelectron spectroscopy. By preserving a segment of the Mg2+-containing MOF framework, the composite system retains a portion of its CO2 adsorption capacity while continuing to deliver catalytic activity. The approach is thus critical for designing materials that can bridge the gap between carbon capture and CO2 utilization. 相似文献