Materials Laboratory for Renewable Energy

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Several methods exist for storing hydrogen. These include mechanical approaches such as using high pressures and low temperatures, or employing chemical compounds that release H2 upon demand. While

Hydrogenation is a chemical reaction between molecular hydrogen (H2) and another compound or element, usually in the presence of a catalyst such as nickel, palladium or platinum. The process is comm

Catalysis (kəˈtæləsɪs) is the process of change in rate of a chemical reaction by adding a substance known as a catalyst (ˈkætəlɪst). Catalysts are not consumed by the reaction and remain unchanged

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Related publications (95)

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Effect of Co-Substitution on Hydrogen Absorption and Desorption Reactions of YMgNi4-Based Alloys

Wen Luo, Heena Yang, Andreas Züttel

YMgNi4-based alloys exhibit reversible hydrogen absorption and desorption reactions at near room temperature. Here, we report that Co-substituted YMgNi4-based alloys exhibited higher hydrogen contents and lower hydrogen absorption and desorption reaction pressures than unsubstituted alloys. The effects of Co-substitution viewed from atomic arrangements were particularly clarified by synchrotron radiation powder X-ray diffraction, neutron diffraction, and inelastic neutron scattering. Powder neutron diffraction of the Co-substituted alloy at 5 MPa of D-2 pressure suggested the formation of gamma-phase deuteride (higher deuterium content) from beta-phase deuteride (lower deuterium content). However, no gamma-phase deuteride was observed in the unsubstituted alloys at 5 MPa. Therefore, the gamma-phase deuteride formation of the Co-substituted alloy at lower pressure led to higher hydrogen contents than the unsubstituted alloys. The combined results of powder neutron diffraction and inelastic neutron scattering suggested that the gamma-phase hydride of the Co-substituted alloy was continuously generated due to additional H atoms at the H atom sites in the beta-phase hydride because of the disordered H atomic arrangement involving H-H interactions. As a result, hydrogen absorption and desorption reaction pressures for the gamma-phase deuteride formation with higher hydrogen storage capacity were lowered.

AMER CHEMICAL SOC2022

A data-science approach to predict the heat capacity of nanoporous materials

Mehrdad Asgari, Özge Kadioglu, Seyedmohamad Moosavi, Elias Moubarak, Balázs Álmos Novotny, Daniele Ongari, Andres Adolfo Ortega Guerrero, Berend Smit

The heat capacity of a material is a fundamental property of great practical importance. For example, in a carbon capture process, the heat required to regenerate a solid sorbent is directly related to the heat capacity of the material. However, for most materials suitable for carbon capture applications, the heat capacity is not known, and thus the standard procedure is to assume the same value for all materials. In this work, we developed a machine learning approach, trained on density functional theory simulations, to accurately predict the heat capacity of these materials, that is, zeolites, metal-organic frameworks and covalent-organic frameworks. The accuracy of our prediction is confirmed with experimental data. Finally, for a temperature swing adsorption process that captures carbon from the flue gas of a coal-fired power plant, we show that for some materials, the heat requirement is reduced by as much as a factor of two using the correct heat capacity.

NATURE PORTFOLIO2022

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Nanoparticles (NPs) have wide applications in physical and chemical processes, and their individual properties (e.g., shape, size, and composition) and ensemble properties (e.g., distribution and homogeneity) can significantly affect the performance. However, the extrapolation of information from a single particle to the ensemble remains a challenge due to the lack of suitable techniques. Herein, we report a high-throughput single-particle inductively coupled plasma mass spectrometry (SP-ICP-MS)-based protocol to simultaneously determine the size, count, and elemental makeup of several thousands of (an)isotropic NPs independent of composition, size, shape, and dispersing medium with atomistic precision in a matter of minutes. By introducing highly diluted nebulized aqueous dispersions of NPs directly into the plasma torch of an ICP-MS instrument, individual NPs are atomized and ionized, resulting in ion plumes that can be registered by the mass analyzer. Our proposed protocol includes a phase transfer step for NPs synthesized in organic media, which are otherwise incompatible with ICP-MS instruments, and a modeling tool that extends the measurement of particle morphologies beyond spherical to include cubes, truncated octahedra, and tetrahedra, exemplified by anisotropic Cu NPs. Finally, we demonstrate the versatility of our method by studying the doping of bulk-dilute (

2022