Hydrogen Storage in Molecular Clathrates

Abstract

4145 3.4. Thermal Conductivity and Heat Capacity 4146 4. Theoretical Developments 4147 4.1. Semiempirical Models 4147 4.1.1. Extensions of van der Waals−Platteeuw Theory 4147 4.1.2. Model Potential and Molecular Dynamics Calculations 4148 4.2. First-Principle Methods 4148 4.2.1. Ab Initio Calculations 4148 4.2.2. Theoretical Challenges 4149 5. Conclusions 4149 6. Acknowledgments 4150 7. Note Added after ASAP Publication 4150 8. References 4150

Tuning the plasmon energy of palladium–hydrogen systems by varying the hydrogen concentration

“…Bulk and nanoparticle metal hydrides have been extensively studied due to their importance in many applications such as hydrogen storage [16,17,18,19,20,21]. The novel scheme [8] is based on the modification of the optical properties of nanoparticles, i.e., the shift in energy of the LSP peak, during the H absorption process.…”

The thermodynamic and ground state properties of the TIP4P water octamer

“…As such, the water octamer serves as an ideal testbed for theories and numerical methods for the simulation of more complex systems that contain water. [54][55][56][57][58][59][60][61][62] Despite the relatively small size of the water octamer, its global optimization has proved to be challenging. Stillinger and David 3 report the first optimized structure of the octamer using a model that includes polarization corrections.…”

“…The TIP4P model is a four-site model for water, therefore one would anticipate significant differences in the thermodynamic properties when comparing with the SPC model for water. Given the difficulties encountered while trying to resolve which hydrogen bonding arrangement is favored energetically for the real water octamer by potential models, it is highly likely that future simulations of more complicated systems, such as clathrates for example, [54][55][56][57][58][59][60][61][62] will require reproducibility tests of quantitative results with two or more models. The classical heat capacity of the octamer has proved to be sensitive to the details of the potential energy surface.…”

Renewable Hydrogen Carrier — Carbohydrate: Constructing the Carbon-Neutral Carbohydrate Economy

“…Implementation of the hydrogen economy must address several challenges-low-cost sustainable hydrogen production, high density hydrogen storage, affordable hydrogen distribution infrastructure, durable and affordable fuel cell systems, and eliminating safety concern [4]. Among them, hydrogen storage is the most important challenge that we must solve [2][3][4][5][6][7][8].…”

“…Considering the weight of the well-insulated cryogenic containers, the apparent gravimetric and volumetric densities are ~4.5-6.5 H 2 wt% and ~30-40 kg of H 2 /m 3 , respectively ( Figure 1b). A third approach is to absorb hydrogen into ultra-large surface solid storage materials, such as metal organic framework (MOF), nanostructured carbons (including carbon nanotubes), and clathrate hydrate [5][6][7]10] but their densities are not high enough (Figure 1b). Distinct from direct hydrogen storage, hydrogen can be stored as a chemical hydride, a light metal, or in a hydrogen-containing compound [2,3,6,11].…”