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Register a new userTransition Metal-Ethylene Complexes as High-Capacity Hydrogen Storage Media
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From first-principles calculations, we predict that a single ethylene molecule can form a stable complex with two transition metals (TM) such as Ti. The resulting TM-ethylene complex then absorbs up to ten hydrogen molecules, reaching to gravimetric storage capacity of 14 wt%. Dimerization, polymerizations and incorporation of the TM-ethylene complexes in nanoporous carbon materials have been also discussed. Our results are quite remarkable and open a new approach to high-capacity hydrogen storage materials discovery.
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Recently, we have predicted [Phys. Rev. Lett. 97, 226102 (2006)] that a single ethylene molecule can form stable complexes with light transition metals (TM) such as Ti and the resulting TMn-ethylene complex can absorb up to ~12 and 14 wt % hydrogen for n=1 and 2, respectively. Here we extend this study to include a large number of other metals and different isomeric structures. We obtained interesting results for light metals such as Li. The ethylene molecule is able to complex with two Li atoms with a binding energy of 0.7 eV/Li which then binds up to two H2 molecules per Li with a binding energy of 0.24 eV/H2 and absorption capacity of 16 wt %, a record high value reported so far. The stability of the proposed metal-ethylene complexes was tested by extensive calculations such as normal-mode analysis, finite temperature first-principles molecular dynamics (MD) simulations, and reaction path calculations. The phonon and MD simulations indicate that the proposed structures are stable up to 500 K. The reaction path calculations indicate about 1 eV activation barrier for the TM2-ethylene complex to transform into a possible lower energy configuration where the ethylene molecule is dissociated. Importantly, no matter which isometric configuration the TM2-ethylene complex possesses, the TM atoms are able to bind multiple hydrogen molecules with suitable binding energy for room temperature storage. These results suggest that co-deposition of ethylene with a suitable precursor of TM or Li into nanopores of light-weight host materials may be a very promising route to discovering new materials with high-capacity hydrogen absorption properties.
Holey graphyne (HGY), a novel 2D single-crystalline carbon allotrope, was synthesized most recently by Castro-Stephens coupling reaction. The natural existing uniform periodic holes in the 2D carbon-carbon network demonstrate its tremendous potential application in the area of energy storage. Herein, we conducted density functional theory calculation to predict the hydrogen storage capacity of HGY sheet. Its found the Li-decorated single-layer HGY can serve as a promising candidate for hydrogen storage. Our numerical calculations demonstrate that Li atoms can bind strongly to the HGY sheet without the formation of Li clusters, and each Li atom can anchor four H2 molecules with the average adsorption energy about -0.22 eV/H2. The largest hydrogen storage capacity of the doped HGY sheet can arrive as high as 12.8 wt%, this value largely surpasses the target of the U. S. Department of Energy (9 wt%), showing the Li/HGY complex is an ideal hydrogen storage material at ambient conditions. In addition, we investigate the polarization mechanism of the storage media and and find that the polarization stemed from both the electric field induced by the ionic Li decorated on the HGY and the weak polarized hydrogen molecules dominated the H2 adsorption process.
Loubeyre, Occelli, and Dumas (LOD) [1] claim to have produced metallic hydrogen (MH) at a pressure of 425 GPa, without the necessary supporting evidence of an insulator to metal transition. The paper is much ado about nothing. Most of the results have been reported earlier. Zha, Liu, and Hemley [2] studied hydrogen at low temperature up to 360 GPa in 2012; they reported absorption studies up to 0.1eV. Eremets et al [3] studied dense hydrogen up to 480 GPa using standard bevel diamonds. They reported darkening of the sample and electrical conductivity in which they reported semi-metallic behavior around 440 GPa. In 2016 Dias, Noked, and Silvera [4] reported hydrogen was opaque at 420 GPa. In 2017 Dias and Silvera observed atomic metallic hydrogen at 495 GPa in the temperature range 5.5-83 K [5].
Adding thermal conductivity enhancements to increase thermal power in solid-liquid phase-change thermal energy storage modules compromises volumetric energy density and often times reduces the mass and volume of active phase change material (PCM) by well over half. In this study, a new concept of building thermal energy storage modules using high-conductivity, solid-solid, shape memory alloys is demonstrated to eliminate this trade-off and enable devices that have both high heat transfer rate and high thermal capacity. Nickel titanium, Ni50.28Ti49.36, was solution heat treated and characterized using differential scanning calorimetry and Xenon Flash to determine transformation temperature (78deg-C), latent heat (183 kJm-3), and thermal conductivity in the Austenite and Martensite phases (12.92/12.64 Wm-1K-1). Four parallel-plate thermal energy storage demonstrators were designed, fabricated, and tested in a thermofluidic test setup. These included a baseline sensible heating module (aluminum), a conventional solid-liquid PCM module (aluminum/1-octadecanol), an all-solid-solid PCM module (Ni50.28Ti49.36), and a composite solid-solid/solid-liquid PCM module (Ni50.28Ti49.36/1-octadecanol). By using high-conductivity solid-solid PCMs, and eliminating the need for encapsulants and conductivity enhancements, we are able to demonstrate a 1.73-3.38 times improvement in volumetric thermal capacity and a 2.03-3.21 times improvement in power density as compared to the conventional approaches. These experimental results are bolstered by analytical models to explain the observed heat transfer physics and reveal a 5.86 times improvement in thermal time constant. This work demonstrates the ability to build high-capacity and high-power thermal energy storage modules using multifunctional shape memory alloys and opens the door for leap ahead improvement in thermal energy storage performance.
We study the problem of determining the capacity of the binary perceptron for two variants of the problem where the corresponding constraint is symmetric. We call these variants the rectangle-binary-perceptron (RPB) and the $u-$function-binary-perceptron (UBP). We show that, unlike for the usual step-function-binary-perceptron, the critical capacity in these symmetric cases is given by the annealed computation in a large region of parameter space (for all rectangular constraints and for narrow enough $u-$function constraints, $K<K^*$). We prove this fact (under two natural assumptions) using the first and second moment methods. We further use the second moment method to conjecture that solutions of the symmetric binary perceptrons are organized in a so-called frozen-1RSB structure, without using the replica method. We then use the replica method to estimate the capacity threshold for the UBP case when the $u-$function is wide $K>K^*$. We conclude that full-step-replica-symmetry breaking would have to be evaluated in order to obtain the exact capacity in this case.
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