Outputs (4)

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.

Modulated Self-Assembly of Catalytically Active Metal–Organic Nanosheets Containing Zr6 Clusters and Dicarboxylate Ligands (2024)
Journal Article
Prasad, R. R. R., Boyadjieva, S. S., Zhou, G., Tan, J., Firth, F. C. N., Ling, S., …Forgan, R. S. (2024). Modulated Self-Assembly of Catalytically Active Metal–Organic Nanosheets Containing Zr6 Clusters and Dicarboxylate Ligands. ACS Applied Materials and Interfaces, 16(14), 17812–17820. https://doi.org/10.1021/acsami.4c00604

Two-dimensional metal–organic nanosheets (MONs) have emerged as attractive alternatives to their three-dimensional metal–organic framework (MOF) counterparts for heterogeneous catalysis due to their greater external surface areas and higher accessibi... Read More about Modulated Self-Assembly of Catalytically Active Metal–Organic Nanosheets Containing Zr6 Clusters and Dicarboxylate Ligands.

A fast ceramic mixed OH−/H+ ionic conductor for low temperature fuel cells (2024)
Journal Article
Zou, P., Iuga, D., Ling, S., Brown, A. J., Chen, S., Zhang, M., …Tao, S. (2024). A fast ceramic mixed OH−/H+ ionic conductor for low temperature fuel cells. Nature Communications, 15(1), Article 909. https://doi.org/10.1038/s41467-024-45060-1

Low temperature ionic conducting materials such as OH− and H+ ionic conductors are important electrolytes for electrochemical devices. Here we show the discovery of mixed OH−/H+ conduction in ceramic materials. SrZr0.8Y0.2O3-δ exhibits a high ionic c... Read More about A fast ceramic mixed OH−/H+ ionic conductor for low temperature fuel cells.