All Outputs (46)

Modulated Self-Assembly of Catalytically Active Metal–Organic Nanosheets Containing Zr6 Clusters and Dicarboxylate Ligands (2024)
Journal Article

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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.

Exploring and expanding the Fe-terephthalate metal-organic framework phase space by coordination and oxidation modulation (2021)
Journal Article

The synthesis of phase pure metal-organic frameworks (MOFs)-network solids of metal clusters connected by organic linkers-is often complicated by the possibility of forming multiple diverse phases from one metal-ligand combination. For example, there... Read More about Exploring and expanding the Fe-terephthalate metal-organic framework phase space by coordination and oxidation modulation.

Data-Driven Discovery and Synthesis of High Entropy Alloy Hydrides with Targeted Thermodynamic Stability (2021)
Journal Article

Solid-state hydrogen storage materials that are optimized for specific use cases could be a crucial facilitator of the hydrogen economy transition. Yet, the discovery of novel hydriding materials has historically been a manual process driven by chemi... Read More about Data-Driven Discovery and Synthesis of High Entropy Alloy Hydrides with Targeted Thermodynamic Stability.

A Combined Experimental and Computational Study of the Cu/C (sp2) Interface (2021)
Journal Article

Interface optimization is the most important and eternal research issue in preparation of the metal matrix composites (MMCs). For nano sp2-carbon material (NSCM)/metal composites, interfacial precipitates are usually formed intentionally or unintenti... Read More about A Combined Experimental and Computational Study of the Cu/C (sp2) Interface.