Dr SANLIANG LING's Outputs (49)

Long Time Scale Molecular Dynamics Simulation of Magnesium Hydride Dehydrogenation Enabled by Machine Learning Interatomic Potentials (2024)
Journal Article
Morrison, O., Uteva, E., Walker, G. S., Grant, D. M., & Ling, S. (in press). Long Time Scale Molecular Dynamics Simulation of Magnesium Hydride Dehydrogenation Enabled by Machine Learning Interatomic Potentials. ACS Applied Energy Materials, https://doi.org/10.1021/acsaem.4c02627

Magnesium hydride (MgH2) is a promising material for solid-state hydrogen storage due to its high gravimetric hydrogen capacity as well as the abundance and low cost of magnesium. The material’s limiting factor is the high dehydrogenation temperature... Read More about Long Time Scale Molecular Dynamics Simulation of Magnesium Hydride Dehydrogenation Enabled by Machine Learning Interatomic Potentials.

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., Huang, Z., Cliffe, M. J., Foster, J. A., & 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.

Phase Diagrams of Alloys and Their Hydrides via On-Lattice Graph Neural Networks and Limited Training Data (2024)
Journal Article
Witman, M. D., Bartelt, N. C., Ling, S., Guan, P.-W., Way, L., Allendorf, M. D., & Stavila, V. (2024). Phase Diagrams of Alloys and Their Hydrides via On-Lattice Graph Neural Networks and Limited Training Data. Journal of Physical Chemistry Letters, 15(5), 1500-1506. https://doi.org/10.1021/acs.jpclett.3c03369

Efficient prediction of sampling-intensive thermodynamic properties is needed to evaluate material performance and permit high-throughput materials modeling for a diverse array of technology applications. To alleviate the prohibitive computational ex... Read More about Phase Diagrams of Alloys and Their Hydrides via On-Lattice Graph Neural Networks and Limited Training Data.

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., Han, Y., Fortes, A. D., Howard, C. 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.

Stoichiometry and annealing condition on hydrogen capacity of TiCr2-x AB2 alloys (2023)
Journal Article
McGrath, A. J., Wadge, M. D., Adams, M., Manickam, K., Ling, S., Walker, G. S., & Grant, D. M. (2024). Stoichiometry and annealing condition on hydrogen capacity of TiCr2-x AB2 alloys. International Journal of Hydrogen Energy, 53, 582-591. https://doi.org/10.1016/j.ijhydene.2023.12.062

This study presents the effect of stoichiometry and annealing condition on Ti–Cr AB2-type hydrogen storage alloys. Prior to annealing the majority phase of the as-cast alloys was the C14 Laves phase, with separate Ti and Cr phases. Annealing treatmen... Read More about Stoichiometry and annealing condition on hydrogen capacity of TiCr2-x AB2 alloys.

High-pressure behavior of the magnetic van der Waals molecular framework Ni(NCS) 2 (2023)
Journal Article
Geers, M., Jarvis, D. M., Liu, C., Saxena, S. S., Pitcairn, J., Myatt, E., Hallweger, S. A., Kronawitter, S. M., Kieslich, G., Ling, S., Cairns, A. B., Daisenberger, D., Fabelo, O., Cañadillas-Delgado, L., & Cliffe, M. J. (2023). High-pressure behavior of the magnetic van der Waals molecular framework Ni(NCS) 2. Physical Review B, 108(14), Article 144439. https://doi.org/10.1103/PhysRevB.108.144439

Two-dimensional materials offer a unique range of magnetic, electronic, and mechanical properties which can be controlled by external stimuli. Pressure is a particularly important stimulus, as it can be achieved readily and can produce large response... Read More about High-pressure behavior of the magnetic van der Waals molecular framework Ni(NCS) 2.

Towards Pareto optimal high entropy hydrides via data-driven materials discovery (2023)
Journal Article
Witman, M. D., Ling, S., Wadge, M., Bouzidi, A., Pineda-Romero, N., Clulow, R., Ek, G., Chames, J. M., Allendorf, E. J., Agarwal, S., Allendorf, M. D., Walker, G. S., Grant, D. M., Sahlberg, M., Zlotea, C., & Stavila, V. (2023). Towards Pareto optimal high entropy hydrides via data-driven materials discovery. Journal of Materials Chemistry A, 11(29), 15878-15888. https://doi.org/10.1039/d3ta02323k

The ability to rapidly screen material performance in the vast space of high entropy alloys is of critical importance to efficiently identify optimal hydride candidates for various use cases. Given the prohibitive complexity of first principles simul... Read More about Towards Pareto optimal high entropy hydrides via data-driven materials discovery.

Modulated self-assembly of hcp topology MOFs of Zr/Hf and the extended 4,4′-(ethyne-1,2-diyl)dibenzoate linker (2023)
Journal Article
Boyadjieva, S. S., Firth, F. C., Alizadeh Kiapi, M. R., Fairen-Jimenez, D., Ling, S., Cliffe, M. J., & Forgan, R. S. (2023). Modulated self-assembly of hcp topology MOFs of Zr/Hf and the extended 4,4′-(ethyne-1,2-diyl)dibenzoate linker. CrystEngComm, 25(14), 2119-2124. https://doi.org/10.1039/d2ce01529c

Careful control of synthetic conditions can enhance the structural diversity of metal–organic frameworks (MOFs) within individual metal-linker combinations. Herein, we show that hcp topology MOFs of both Zr(iv) and Hf(iv), linked by the extended (eth... Read More about Modulated self-assembly of hcp topology MOFs of Zr/Hf and the extended 4,4′-(ethyne-1,2-diyl)dibenzoate linker.

Non-collinear magnetism in the post-perovskite thiocyanate frameworks CsM(NCS)3 (2023)
Journal Article
Geers, M., Lee, J. Y., Ling, S., Fabelo, O., Cañadillas-Delgado, L., & Cliffe, M. J. (2023). Non-collinear magnetism in the post-perovskite thiocyanate frameworks CsM(NCS)3. Chemical Science, 14(13), 3531-3540. https://doi.org/10.1039/d2sc06861c

AMX3 compounds are structurally diverse, a notable example being the post-perovskite structure which adopts a two-dimensional framework with corner- and edge-sharing octahedra. Few molecular post-perovskites are known and of these, none have reported... Read More about Non-collinear magnetism in the post-perovskite thiocyanate frameworks CsM(NCS)3.

Substitutional effect of Ti-based AB2 hydrogen storage alloys: A density functional theory study (2023)
Journal Article
Loh, S. M., Grant, D. M., Walker, G. S., & Ling, S. (2023). Substitutional effect of Ti-based AB2 hydrogen storage alloys: A density functional theory study. International Journal of Hydrogen Energy, 48(35), 13227-13235. https://doi.org/10.1016/j.ijhydene.2022.12.083

Stability of AB2 alloy in Laves phases C14 and C15 were studied by first-principle density functional theory simulations. A range of different combinations of B and C elements in the Ti1−xCxB2 alloys were considered. The formation energies of these a... Read More about Substitutional effect of Ti-based AB2 hydrogen storage alloys: A density functional theory study.

Microporous metallic scaffolds supported liquid infused icephobic construction (2022)
Journal Article
Wu, M., Wang, J., Ling, S., Wheatley, R., & Hou, X. (2023). Microporous metallic scaffolds supported liquid infused icephobic construction. Journal of Colloid and Interface Science, 634, 369-378. https://doi.org/10.1016/j.jcis.2022.12.034

Hypothesis: Ice accretion on component surfaces often causes severe impacts or accidents. Liquid-infused surfaces (LIS) have drawn much attention as icephobic materials for ice mitigation in recent years due to their outstanding icephobicity. However... Read More about Microporous metallic scaffolds supported liquid infused icephobic construction.

Cage Molecules Stabilize Lead Halide Perovskite Thin Films (2022)
Journal Article
Sun, S., Liu, M., Thapa, J., Hartono, N. T. P., Zhao, Y., He, D., Wieghold, S., Chua, M., Wu, Y., Bulović, V., Ling, S., Brabec, C. J., Cooper, A. I., & Buonassisi, T. (2022). Cage Molecules Stabilize Lead Halide Perovskite Thin Films. Chemistry of Materials, 34(21), 9384–9391. https://doi.org/10.1021/acs.chemmater.2c01502

The environmental stability of hybrid organic-inorganic perovskite (HOIP) materials needs to increase, to enable their widespread adoption in thin-film solar and optoelectronic devices. Molecular additives emerged recently as an effective strategy to... Read More about Cage Molecules Stabilize Lead Halide Perovskite Thin Films.

Fundamentals of hydrogen storage in nanoporous materials (2022)
Journal Article
Zhang, L., Allendorf, M. D., Balderas-Xicohténcatl, R., Broom, D. P., Fanourgakis, G. S., Froudakis, G. E., Gennett, T., Hurst, K. E., Ling, S., Milanese, C., Parilla, P. A., Pontiroli, D., Riccò, M., Shulda, S., Stavila, V., Steriotis, T. A., Webb, C. J., Witman, M., & Hirscher, M. (2022). Fundamentals of hydrogen storage in nanoporous materials. Progress in Energy, 4(4), Article 042013. https://doi.org/10.1088/2516-1083/ac8d44

Physisorption of hydrogen in nanoporous materials offers an efficient and competitive alternative for hydrogen storage. At low temperatures (e.g. 77 K) and moderate pressures (below 100 bar) molecular H2 adsorbs reversibly, with very fast kinetics, a... Read More about Fundamentals of hydrogen storage in nanoporous materials.

Hydrogen-Induced Conversion of SnS2 into SnS or Sn: A Route to Create SnS2/SnS Heterostructures (2022)
Journal Article
Patanè, A., Felton, J., Blundo, E., Kudrynskyi, Z., Ling, S., Bradford, J., Pettinari, G., Cooper, T., Wadge, M., Kovalyuk, Z., Polimeni, A., Beton, P., Grant, D., Walker, G., & Patane, A. (2022). Hydrogen-Induced Conversion of SnS2 into SnS or Sn: A Route to Create SnS2/SnS Heterostructures. Small, 18(33), Article 2202661. https://doi.org/10.1002/smll.202202661

The family of van der Waals (vdW) materials is large and diverse with applications ranging from electronics and optoelectronics to catalysis and chemical storage. However, despite intensive research, there remains significant knowledge-gaps pertainin... Read More about Hydrogen-Induced Conversion of SnS2 into SnS or Sn: A Route to Create SnS2/SnS Heterostructures.

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., Babai, D., Baricco, M., Bellosta Von Colbe, J., Bereznitsky, M., Buckley, C. E., Cho, Y. W., Cuevas, F., De Rango, P., Dematteis, E. M., Denys, R. V., Dornheim, M., Fernández, J. F., Hariyadi, A., Hauback, B. C., …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.

Docking rings in a solid: reversible assembling of pseudorotaxanes inside a zirconium metal–organic framework (2022)
Journal Article
Li, X., Xie, J., Du, Z., Jiang, L., Li, G., Ling, S., & Zhu, K. (2022). Docking rings in a solid: reversible assembling of pseudorotaxanes inside a zirconium metal–organic framework. Chemical Science, 13(21), 6291-6296. https://doi.org/10.1039/d2sc01497a

An unprecedented zirconium metal–organic framework featuring a T-shaped benzimidazole strut was constructed and employed as a sponge-like material for selective absorption of macrocyclic guests. The neutral benzimidazole domain of the as-synthesized... Read More about Docking rings in a solid: reversible assembling of pseudorotaxanes inside a zirconium metal–organic framework.

Supramolecular Proton Conductors Self-Assembled by Organic Cages (2022)
Journal Article
Yang, Z., Zhang, N., Lei, L., Yu, C., Ding, J., Li, P., Chen, J., Li, M., Ling, S., Zhuang, X., & Zhang, S. (2022). Supramolecular Proton Conductors Self-Assembled by Organic Cages. JACS Au, 2(4), 819-826. https://doi.org/10.1021/jacsau.1c00556

Proton conduction is vital for living systems to execute various physiological activities. The understanding of its mechanism is also essential for the development of state-of-the-art applications, including fuel-cell technology. We herein present a... Read More about Supramolecular Proton Conductors Self-Assembled by Organic Cages.

A high-throughput, solvent free method for dispersing metal atoms directly onto supports (2021)
Journal Article
Kohlrausch, E. C., Centurion, H. A., Lodge, R. W., Luo, X., Slater, T., Santos, M. J. L., Ling, S., Mastelaro, V. R., Cliffe, M. J., Goncalves, R. V., & Alves Fernandes, J. (2021). A high-throughput, solvent free method for dispersing metal atoms directly onto supports. Journal of Materials Chemistry A, 9(47), 26676-26679. https://doi.org/10.1039/d1ta08372d

Atomically-dispersed metal catalysts (ADMCs) on surfaces have demonstrated high activity and selectivity in many catalytic reactions. However, dispersing and stabilising individual atoms in support materials in an atom/energy-efficient scalable way s... Read More about A high-throughput, solvent free method for dispersing metal atoms directly onto supports.