First principle study of hydrogen behavior in hexagonal tungsten carbide

Understanding the behavior of hydrogen in hexagonal tungsten carbide (WC) is of particular interest for fusion reactor design due to the presence of WC in the divertor of fusion reactors. Therefore, we use first-principles calculations to study the hydrogen behavior in WC. The most stable interstitial site for the hydrogen atom is the projection of the octahedral interstitial site on tungsten basal plane, followed by the site near the projection of the octahedral interstitial site on carbon basal plane. The binding energy between two interstitial hydrogen atoms is negative, suggesting that hydrogen itself is not capable of trapping other hydrogen atoms to form a hydrogen molecule. The calculated results on the interaction between hydrogen and vacancy indicate that the hydrogen atom is energetically trapped by vacancy and the hydrogen molecule can not be formed in mono-vacancy. In addition, the hydrogen atom bound to carbon is only found in tungsten vacancy. We also study the migrations of hydrogen in WC and find that the interstitial hydrogen atom prefers to diffusion along the c axis. Our studies on the hydrogen behavior in WC provide some explanations for the experimental results of the thermal desorption process of energetic hydrogen ion implanted into WC.Comment: 29 pages and 7 figures, submitted to Journal of Nuclear Materials, under revie

The impact of hydrogen on the ductility loss of bainitic Fe–C alloys

The influence of hydrogen on the mechanical properties of generic lab-cast Fe-C bainitic alloys is studied by tensile tests on notched samples. The bainitic microstructure is induced in a 0.2% C and 0.4% C Fe-C alloy by an appropriate heat treatment. The hydrogen embrittlement susceptibility is evaluated by mechanical tests on both in situ hydrogen pre-charged and uncharged specimens. The observed ductility loss of the materials is correlated with the present amount of hydrogen and the hydrogen diffusion coefficient. In addition to the correlation between the amount of hydrogen and the hydrogen-induced ductility loss, the hydrogen diffusion during the tensile test, quantified by the hydrogen diffusion distance during the test, appears to be of major importance as well

Hydrogen at the rooftop: Compact CPV-hydrogen system to convert sunlight to hydrogen

Despite being highest potential energy source, solar intermittency and low power density make it difficult for solar energy to compete with the conventional power plants. Highly efficient concentrated photovoltaic (CPV) system provides best technology to be paired with the electrolytic hydrogen production, as a sustainable energy source with long term energy storage. However, the conventional gigantic design of CPV system limits its market and application to the open desert fields without any rooftop installation scope, unlike conventional PV. This makes CPV less popular among solar energy customers. This paper discusses the development of compact CPV-Hydrogen system for the rooftop application in the urban region. The in-house built compact CPV system works with hybrid solar tracking of 0.1° accuracy, ensured through proposed double lens collimator based solar tracking sensor. With PEM based electrolyser, the compact CPV-hydrogen system showed 28% CPV efficiency and 18% sunlight to hydrogen (STH) efficiency, for rooftop operation in tropical region of Singapore. For plant designers, the solar to hydrogen production rating of 217 kWhe/kgH2 has been presented with 15% STH daily average efficiency, recorded from the long term field operation of the syste

Next Steps for Hydrogen - physics, technology and the future

Hydrogen has been proposed as a future energy carrier for more than 40 years. In recent decades, impetus has been given by the need to reduce global greenhouse gas emissions from vehicles. In addition, hydrogen has the potential to facilitate the large-scale deployment of variable renewables in the electricity system. Despite such drivers, the long-anticipated hydrogen economy is proving to be slow to emerge. This report stresses the role that physics and physics-based technology could play in accelerating the large-scale deployment of hydrogen in the energy system. Emphasis is given to the potential of cryogenic liquid hydrogen and the opportunities afforded by developments in nanoscience for hydrogen storage and use. The use of low-temperature liquid hydrogen opens up a technological opportunity separate from, but complementary with, energy applications. The new opportunity is the ability to cool novel materials into the superconducting state without the need to use significant quantities of expensive liquid helium. Two of the authors have previously coined the term “hydrogen cryomagnetics” for when liquid hydrogen is utilised in high-field and high-efficiency magnets. The opportunity for liquid hydrogen to displace liquid helium may be a relatively small business opportunity compared to global transport energy demands, but it potentially affords an opportunity to kick-start the wider commercial use of hydrogen. The report considers various important factors shaping the future for hydrogen, such as competing production methods and the importance of safety, but throughout it is clear that science and engineering are of central importance to hydrogen innovation and physics has an important role to play

Hydrogen bonding in infinite hydrogen fluoride and hydrogen chloride chains

Hydrogen bonding in infinite HF and HCl bent (zigzag) chains is studied using the ab initio coupled-cluster singles and doubles (CCSD) correlation method. The correlation contribution to the binding energy is decomposed in terms of nonadditive many-body interactions between the monomers in the chains, the so-called energy increments. Van der Waals constants for the two-body dispersion interaction between distant monomers in the infinite chains are extracted from this decomposition. They allow a partitioning of the correlation contribution to the binding energy into short- and long-range terms. This finding affords a significant reduction in the computational effort of ab initio calculations for solids as only the short-range part requires a sophisticated treatment whereas the long-range part can be summed immediately to infinite distances.Comment: 9 pages, 4 figures, 3 tables, RevTeX4, corrected typo

The Influence of Graphene Curvature on Hydrogen Adsorption: Towards Hydrogen Storage Devices

The ability of atomic hydrogen to chemisorb on graphene makes the latter a promising material for hydrogen storage. Based on scanning tunneling microscopy techniques, we report on site-selective adsorption of atomic hydrogen on convexly curved regions of monolayer graphene grown on SiC(0001). This system exhibits an intrinsic curvature owing to the interaction with the substrate. We show that at low coverage hydrogen is found on convex areas of the graphene lattice. No hydrogen is detected on concave regions. These findings are in agreement with theoretical models which suggest that both binding energy and adsorption barrier can be tuned by controlling the local curvature of the graphene lattice. This curvature-dependence combined with the known graphene flexibility may be exploited for storage and controlled release of hydrogen at room temperature making it a valuable candidate for the implementation of hydrogen-storage devices

Enhanced hydrogen storage in Ni/Ce composite oxides

The properties of dried (but not calcined) coprecipitated nickel ceria systems have been investigated in terms of their hydrogen emission characteristics following activation in hydrogen. XRD and BET data obtained on the powders show similarities to calcined ceria but it is likely that the majority of the material produced by the coprecipitation process is largely of an amorphous nature. XPS data indicate very little nickel is present on the outermost surface of the particles. Nevertheless, the thermal analytical techniques (TGA, DSC and TPD-MS) indicate that the hydrogen has access to the catalyst present and the nickel is able to generate hydrogen species capable of interacting with the support. Both unactivated and activated materials show two hydrogen emission features, viz. low temperature and high temperature emissions (LTE and HTE, respectively) over the temperature range 50 and 500 °C. A clear effect of hydrogen interaction with the material is that the activated sample not only emits much more hydrogen than the corresponding unactivated one but also at lower temperatures. H2 dissociation occurs on the reduced catalyst surface and the spillover mechanism transfers this active hydrogen into the ceria, possibly via the formation and migration of OH− species. The amount of hydrogen obtained (0.24 wt%) is 10× higher than those observed for calcined materials and would suggest that the amorphous phase plays a critical role in this process. The affiliated emissions of CO and CO2 with that of the HTE hydrogen (and consumption of water) strongly suggests a proportion of the hydrogen emission at this point arises from the water gas shift type reaction. It has not been possible from the present data to delineate between the various hydrogen storage mechanisms reported for ceria

Study to minimize hydrogen embrittlement of ultrahigh-strength steels

Hydrogen-stress cracking in high-strength steels is influenced by hydrogen content of the material and its hydrogen absorption tendency. Non-embrittling cleaning, pickling, and electroplating processes are being studied. Protection from this hydrogen embrittlement is important to the aerospace and aircraft industries

Properties of Dense Fluid Hydrogen and Helium in Giant Gas Planets

Equilibrium properties of hydrogen-helium mixtures under thermodynamic conditions found in the interior of giant gas planets are studied by means of density functional theory molecular dynamics simulations. Special emphasis is placed on the molecular-to-atomic transition in the fluid phase of hydrogen in the presence of helium. Helium has a substantial influence on the stability of hydrogen molecules. The molecular bond is strengthened and its length is shortened as a result of the increased localization of the electron charge around the helium atoms, which leads to more stable hydrogen molecules compared to pure hydrogen for the same thermodynamic conditions. The {\it ab initio} treatment of the mixture enables us to investigate the structure of the liquid and to discuss hydrogen-hydrogen, helium-helium, and hydrogen-helium correlations on the basis of pair correlation functions.Comment: 6 pages, 3 figures, 1 table, proceedings PNP1

Hydrogen bubble nucleation by self-clustering: Density Functional Theory and statistical models studies using tungsten as a model system

Low-energy hydrogen irradiation is known to induce bubble formation in tungsten, while its atomistic mechanisms remain little understood. Using first-principles calculations and statistical models, we studied the self-clustering behavior of hydrogen in tungsten. Unlike previous speculations that hydrogen self-clusters are energetically unstable owing to the general repulsion between two hydrogens, we demonstrated that hydrogen self-cluster becomes more favorable as the cluster size increases. We found that hydrogen atoms would form two-dimensional platelet-like structures along {100} planes. These hydrogen self-clustering behaviors can be quantitative understood by the competition between long-ranged elastic attraction and local electronic repulsion. Further statistical analysis showed that there exists a critical hydrogen concentration above which hydrogen self-clusters are thermodynamically stable and kinetically feasible. Based on this critical hydrogen concentration, the plasma loading conditions under which hydrogen self-clusters form were predicted. Our predictions showed excellent agreement with experimental results of hydrogen bubble formation in tungsten exposed to low-energy hydrogen irradiation. Finally, we proposed a possible mechanism for the hydrogen bubble nucleation via hydrogen self-clustering. This work provides mechanistic insights and quantitative models towards understanding of plasma-induced hydrogen bubble formation in plasma-facing tungsten.Comment: 21 pages, 8 figures, regular articl