All Outputs (7)

A density functional theory study of defective and doped structures of MgB2 and their interaction with hydrogen (2024)
Journal Article
Kuganathan, N., Dornheim, M., M. Grant, D., & Ling, S. (2024). A density functional theory study of defective and doped structures of MgB2 and their interaction with hydrogen. Materials Chemistry and Physics, 324, Article 129677. https://doi.org/10.1016/j.matchemphys.2024.129677

The LiBH4+MgH2 system exhibits promising potential for solid-state hydrogen storage, yet the sluggish rehydrogenation of MgB2 poses a significant challenge. In this study, we utilize density functional theory (DFT) simulations to investigate the ener... Read More about A density functional theory study of defective and doped structures of MgB2 and their interaction with hydrogen.

Destabilizing high-capacity high entropy hydrides via earth abundant substitutions: from predictions to experimental validation (2024)
Journal Article
Agafonov, A., Pineda-Romero, N., Witman, M., Nassif, V., Vaughan, G. B., Lei, L., Ling, S., Grant, D. M., Dornheim, M., Allendorf, M., Stavila, V., & Zlotea, C. (2024). Destabilizing high-capacity high entropy hydrides via earth abundant substitutions: from predictions to experimental validation. Acta Materialia, 276, Article 120086. https://doi.org/10.1016/j.actamat.2024.120086

The vast chemical space of high entropy alloys (HEAs) makes trial-and-error experimental approaches for materials discovery intractable and often necessitates data-driven and/or first principles computational insights to successfully target materials... Read More about Destabilizing high-capacity high entropy hydrides via earth abundant substitutions: from predictions to experimental validation.

Developing sustainable FeTi alloys for hydrogen storage by recycling (2022)
Journal Article
Shang, Y., Liu, S., Liang, Z., Pyczak, F., Lei, Z., Heidenreich, T., Schökel, A., Kai, J.-J., Gizer, G., Dornheim, M., Klassen, T., & Pistidda, C. (2022). Developing sustainable FeTi alloys for hydrogen storage by recycling. Communications Materials, 3, Article 101. https://doi.org/10.1038/s43246-022-00324-5

Intermetallic alloys such as FeTi have attracted ever-growing attention as a safe and efficient hydrogen storage medium. However, the utilization of high-purity metals for the synthesis of such materials poses considerable concerns over the environme... Read More about Developing sustainable FeTi alloys for hydrogen storage by recycling.

Magnesium- and intermetallic alloys-based hydrides for energy storage: Modelling, synthesis and properties (2022)
Journal Article
Pasquini, L., Sakaki, K., Akiba, E., Allendorf, M. D., Alvares, E., Ares, J. R., …Yartys, V. A. (2022). Magnesium- and intermetallic alloys-based hydrides for energy storage: Modelling, synthesis and properties. Progress in Energy, 4(3), Article 032007. https://doi.org/10.1088/2516-1083/ac7190

Hydrides based on magnesium and intermetallic compounds provide a viable solution to the challenge of energy storage from renewable sources, thanks to their ability to absorb and desorb hydrogen in a reversible way with a proper tuning of pressure an... Read More about Magnesium- and intermetallic alloys-based hydrides for energy storage: Modelling, synthesis and properties.

SNG based energy storage systems with subsurface CO2 storage (2022)
Journal Article
Fogel, S., Yeates, C., Unger, S., Rodriguez-Garci, G., Baetcke, L., Dornheim, M., Schmidt-Hattenberge, C., Bruhn, D., & Hampel, U. (2022). SNG based energy storage systems with subsurface CO2 storage. Energy Advances, 1(7), 402-421. https://doi.org/10.1039/D1YA00035G

Large-scale energy storage plants based on power-to-gas-to-power (PtG-GtP) technologies incorporating high temperature electrolysis, catalytic methanation for the provision of synthetic natural gas (SNG) and novel, highly efficient SNG-fired Allam re... Read More about SNG based energy storage systems with subsurface CO2 storage.

Sustainable NaAlH4 production from recycled automotive Al alloy (2022)
Journal Article
Shang, Y., Pistidda, C., Milanese, C., Girella, A., Schökel, A., Le, T. T., Hagenah, A., Metz, O., Klassen, T., & Dornheim, M. (2022). Sustainable NaAlH4 production from recycled automotive Al alloy. Green Chemistry, 24(10), 4153-4163. https://doi.org/10.1039/D1GC04709D

To reduce the carbon footprint associated with the production of hydrogen storage materials and to reduce their cost, we pursue the possibility of obtaining high-quality hydride-based materials from industrial metals waste. In particular, in this man... Read More about Sustainable NaAlH4 production from recycled automotive Al alloy.

Net‐Zero CO2 Germany—A Retrospect From the Year 2050 (2022)
Journal Article
Mengis, N., Kalhori, A., Simon, S., Harpprecht, C., Baetcke, L., Prats‐Salvado, E., Schmidt‐Hattenberger, C., Stevenson, A., Dold, C., El Zohbi, J., Borchers, M., Thrän, D., Korte, K., Gawel, E., Dolch, T., Heß, D., Yeates, C., Thoni, T., Markus, T., Schill, E., …Dittmeyer, R. (2022). Net‐Zero CO2 Germany—A Retrospect From the Year 2050. Earth's Future, 10(2), Article e2021EF002324. https://doi.org/10.1029/2021EF002324

Germany 2050: For the first time Germany reached a balance between its sources of anthropogenic CO2 to the atmosphere and newly created anthropogenic sinks. This backcasting study presents a fictional future in which this goal was achieved by avoidin... Read More about Net‐Zero CO2 Germany—A Retrospect From the Year 2050.