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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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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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In this study, the decomposition of methanol into the CO and H species on the Pd/tungsten carbide (WC)(0001) surface is systematically investigated using periodic density functional theory (DFT) calculations. The possible reaction pathways and intermediates are determined. The results reveal that saturated molecules, i.e., methanol and formaldehyde, adsorb weakly on the Pd/ WC(0001) surface. Both CO and H prefer three-fold sites, with adsorption energies of −1.51 and −2.67 eV, respectively. On the other hand, CH3O stably binds at three-fold and bridge sites, with an adsorption energy of −2.58 eV. However, most of the other intermediates tend to adsorb to the surface with the carbon and oxygen atoms in their sp3 and hydroxyl-like configurations, respectively. Hence, the C atom of CH2OH preferentially attaches to the top sites, CHOH and CH2O adsorb at the bridge sites, while COH and CHO occupy the three-fold sites. The DFT calculations indicate that the rupture of the initial C–H bond promotes the decomposition of CH3OH and CH2OH, whereas in the case of CHOH, O–H bond scission is favored over the C–H bond rupture. Thus, the most probable methanol decomposition pathway on the Pd/WC(0001) surface is CH3OH → CH2OH → trans-CHOH → CHO → CO. The present study demonstrates that the synergistic effect of WC (as carrier) and Pd (as catalyst) alters the CH3OH decomposition pathway and reduces the noble metal utilization. 相似文献
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成熟油田应用技术的影响力和潜力是巨大的,技术的有效开发和推广应用对油田的可持续发现和发展至关重要.业界达成共识,生产经营者与供应商之间的有效沟通以及技术方案的有效应用是开发技术潜力的关键. 相似文献
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Chong D. Y. R. Lim B. K. Rebibis K. J. Pan S. J. Sivalingam K. Kapoor R. Sun A. Y. S. Tan H. B. 《Advanced Packaging, IEEE Transactions on》2006,29(4):674-682
The recent advancement in high- performance semiconductor packages has been driven by the need for higher pin count and superior heat dissipation. A one-piece cavity lid flip chip ball grid array (BGA) package with high pin count and targeted reliability has emerged as a popular choice. The flip chip technology can accommodate an I/O count of more than five hundreds500, and the die junction temperature can be reduced to a minimum level by a metal heat spreader attachment. None the less, greater expectations on these high-performance packages arose such as better substrate real estate utilization for multiple chips, ease in handling for thinner core substrates, and improved board- level solder joint reliability. A new design of the flip chip BGA package has been looked into for meeting such requirements. By encapsulating the flip chip with molding compound leaving the die top exposed, a planar top surface can be formed. A, and a flat lid can then be mounted on the planar mold/die top surface. In this manner the direct interaction of the metal lid with the substrate can be removed. The new package is thus less rigid under thermal loading and solder joint reliability enhancement is expected. This paper discusses the process development of the new package and its advantages for improved solder joint fatigue life, and being a multichip package and thin core substrate options. Finite-element simulations have been employed for the study of its structural integrity, thermal, and electrical performances. Detailed package and board-level reliability test results will also be reported 相似文献
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