A5051913875- X-ray Diffraction in Crystallography
- Crystallization and Solubility Studies
- Metal-Organic Frameworks: Synthesis and Applications
- Machine Learning in Materials Science
- Hydrogen Storage and Materials
- Magnetism in coordination complexes
- Luminescence and Fluorescent Materials
- Electrocatalysts for Energy Conversion
- Supramolecular Chemistry and Complexes
- Crystallography and molecular interactions
- MXene and MAX Phase Materials
- Perovskite Materials and Applications
- Molecular Sensors and Ion Detection
- Advanced Chemical Physics Studies
- Nuclear Materials and Properties
- Organic and Molecular Conductors Research
- Crystal Structures and Properties
- Fuel Cells and Related Materials
- Semiconductor materials and devices
- Solid-state spectroscopy and crystallography
- Graphene research and applications
- Catalytic Processes in Materials Science
- Covalent Organic Framework Applications
- Ammonia Synthesis and Nitrogen Reduction
- Carbon dioxide utilization in catalysis
University of Nottingham
2018-2025
East China Jiaotong University
2025
Materials Research Group (United States)
2020-2025
Faculty (United Kingdom)
2020-2024
Chengdu University
2024
Wuhan University of Science and Technology
2024
Uppsala University
2021
Sandia National Laboratories California
2020-2021
Engineering (Italy)
2020
University of California, Berkeley
2020
Over 14 000 porous, three-dimensional metal–organic framework structures are compiled and analyzed as a part of an update to the Computation-Ready, Experimental Metal–Organic Framework Database (CoRE MOF Database). The updated database includes additional that were contributed by CoRE users, obtained from updates Cambridge Structural Web Science search, derived through semiautomated reconstruction disordered using topology-based crystal generator. In addition, value is added new analyses can...
It is quite challenging to realize fluorescence resonance energy transfer (FRET) between two chromophores with specific positions and directions. Herein, through the self-assembly of carefully selected fluorescent ligands via metal-coordination interactions, we prepared tetragonal prismatic platinum(II) cages a reverse FRET process their faces pillars. Bearing different responses external stimuli, these emissive are able tune process, thus making sensitive solvents, pressure, temperature....
Here we report two highly emissive perylene diimide (PDI)-based metallacages and explore their complexation with polycyclic aromatic hydrocarbons, such as pyrene, triphenylene, perylene. The fluorescence quantum yields of exceed 90% binding constants can reach high 2.41 × 104 M-1 in acetonitrile. These features enable further tuning the emission host-guest complexes to obtain white-light based on complementary orange blue Moreover, owing huge differences solution solid state, are...
Abstract The construction of solid‐state fluorescent materials with high quantum yield and good processability is vital importance in the preparation organic light‐emitting devices. Herein, a series tetraphenylethylene (TPE)‐based multicomponent emissive metallacages are prepared by coordination‐driven self‐assembly tetra‐(4‐pyridylphenyl)ethylene, cis‐Pt(PEt 3 ) 2 (OTf) tetracarboxylic ligands. These exhibit emission both solution solid state because coordination bonds aggregation restrict...
Abstract Hydrides based on magnesium and intermetallic compounds provide a viable solution to the challenge of energy storage from renewable sources, thanks their ability absorb desorb hydrogen in reversible way with proper tuning pressure temperature conditions. Therefore, they are expected play an important role clean transition deployment as efficient vector. This review, by experts Task 40 ‘Energy Storage Conversion Hydrogen’ Hydrogen Technology Collaboration Programme International...
For applications of metal–organic frameworks (MOFs) such as gas storage and separation, flexibility is often seen a parameter that can tune material performance. In this work we aim to determine the optimal for shape selective separation similarly sized molecules (e.g., Xe/Kr mixtures). To obtain systematic insight into how impacts type develop simple analytical model predicts material's Henry regime adsorption selectivity function flexibility. We elucidate complex dependence on framework's...
The metal-organic framework (MOF) material UiO-66 has emerged as one of the most promising MOF materials due to its thermal and chemical stability potential for catalytic applications. Typically, as-synthesised a relatively high concentration missing linker defects. presence these defects been correlated with activity but characterisation defect structure proved elusive. We refine recent experimental determination using static dynamic first principles approaches, which reveals labile acid...
We predict that in aluminosilicate zeolites, non-Löwenstein Al–O–Al sequences are favoured the presence of protons and disfavoured when Na<sup>+</sup>ions charge compensating species.
We present the
Abstract We herein report the preparation of a series hexaphenylbenzene (HPB)‐based deep blue‐emissive metallacages via multicomponent coordination‐driven self‐assembly. These feature prismatic structures with HPB derivatives as faces and tetracarboxylic ligands pillars, evidenced by NMR, mass spectrometry X‐ray diffraction analysis. Light‐harvesting systems were further constructed employing donor naphthalimide derivative (NAP) acceptor, owing to their good spectral overlap. The judiciously...
Abstract Physisorption of hydrogen in nanoporous materials offers an efficient and competitive alternative for storage. At low temperatures (e.g. 77 K) moderate pressures (below 100 bar) molecular H 2 adsorbs reversibly, with very fast kinetics, at high density on the inner surfaces such as zeolites, activated carbons metal–organic frameworks (MOFs). This review, by experts Task 40 ‘Energy Storage Conversion based Hydrogen’ Hydrogen Technology Collaboration Programme International Energy...
Abstract Low temperature ionic conducting materials such as OH − and H + conductors are important electrolytes for electrochemical devices. Here we show the discovery of mixed /H conduction in ceramic materials. SrZr 0.8 Y 0.2 O 3- δ exhibits a high conductivity approximately 0.01 S cm −1 at 90 °C both water wet air, which has been demonstrated by direct ammonia fuel cells. Neutron diffraction confirms presence OD bonds lattice deuterated . The CaZr was electrolysis 2 18 D O. 6 M KOH...
For a series of novel hydroxy anilino squaraines (SQ), separated via short flexible spacers from bulky dendrons, hexagonal columnar (Colhex) liquid-crystalline (LC) phase behavior is detected. The optical properties these SQ systems, designed for melting below 80 °C, very low are found to be determined by the LC structures which in turn governed volume and steric effects dendrons affecting temperature-dependent interplay between monomeric species H-aggregates state, ultimately responsible...
We present the <italic>in silico design</italic> of MOFs exhibiting 1-dimensional rod topologies by enumerating MOF-74-type analogs based on PubChem Compounds database. simulate adsorption behavior CO<sub>2</sub> in generated and experimentally validate a novel MOF-74 analog, Mg<sub>2</sub>(olsalazine).
Phase control in the self-assembly of metal-organic frameworks (MOFs) is often a case trial and error; judicious over number synthetic variables required to select desired topology features such as interpenetration defectivity. Herein, we present comprehensive investigation Fe-biphenyl-4,4'-dicarboxylate system, demonstrating that coordination modulation can reliably tune between kinetic product, noninterpenetrated MIL-88D(Fe), thermodynamic two-fold interpenetrated MIL-126(Fe). Density...
Solid-state hydrogen storage materials that are optimized for specific use cases could be a crucial facilitator of the economy transition. Yet, discovery novel hydriding has historically been manual process driven by chemical intuition or experimental trial and error. Data-driven materials' paradigms provide an alternative to traditional approaches, whereby machine/statistical learning (ML) models used efficiently screen desired properties significantly narrow scope expensive/time-consuming...
Modulated self-assembly of Fe-terephthalate metal–organic frameworks allows fine control over phase formation, offers insight into kinetic and thermodynamic landscapes, the discovery novel materials in an already well-studied complex system.
Proton conduction is vital for living systems to execute various physiological activities. The understanding of its mechanism also essential the development state-of-the-art applications, including fuel-cell technology. We herein present a bottom-up strategy, that is, self-assembly Cage-1 and -2 with an identical chemical composition but distinct structural features provide two different supramolecular conductors are ideal mechanistic study. larger cavity size more H-bonding anchors...
Stability of AB2 alloy in Laves phases C14 and C15 were studied by first-principle density functional theory simulations. A range different combinations B C elements the Ti1−xCxB2 alloys considered. The formation energies these generally increase with unit cell volumes alloys. volume also affects stability corresponding metal hydride. We find that hydrogenation enthalpies are likely to be determined at least three factors: electronegativity, atomic radius covalent radius. hydrides increasing...
Efficient prediction of sampling-intensive thermodynamic properties is needed to evaluate material performance and permit high-throughput materials modeling for a diverse array technology applications. To alleviate the prohibitive computational expense configurational sampling with density functional theory (DFT), surrogate strategies like cluster expansion are many orders magnitude more efficient but can be difficult construct in systems high compositional complexity. We therefore employ...
Extensive ab initio calculations were employed to characterize stable conformers of gaseous arginine, both the canonical and zwitterionic tautomers. Step-by-step geometry optimizations possible single-bond rotamers at B3LYP/6-31G(d), B3LYP/6-31++G(d,p), MP2/6-31++G(d,p) levels yield numerous structures that are more than any known ones. The final electronic energies determined CCSD/6-31++G(d,p) level. lowest lower existing values by 2.0 2.3 kcal/mol, respectively. relative energies,...
Phonon-glass electron-crystal (PGEC) behaviour is realised in La<sub>0.5</sub>Na<sub>0.5</sub>Ti<sub>1–x</sub>Nb<sub>x</sub>O<sub>3</sub> thermoelectric oxides.
Many of the potential applications for metal–organic frameworks (MOFs) focus on exploiting their porosity molecular storage, release, and separation, where functional behavior is controlled by a subtle balance host–guest interactions. Typically, host structure relatively unperturbed presence guests; however, subset MOFs exhibit dramatic phase-change triggered adsorption guests or other stimuli, which MIL-53 material an archetype. In this work, we use density approaches to examine electronic...
The influence of simple framework inorganic anions on the thermoresponsive behavior isostructural MIL-53 type metal–organic frameworks [AlF(bdc)] and [Al(OH)(bdc)] has been determined using a combination diffraction computational techniques. an orthorhombic large pore structure from 500 to ∼175 K at which point it undergoes subtle distortion form monoclinic that remains stable 11 K. exhibits negative thermal expansion 175–500 125 displacive phase transition, breathing effect, nonporous...