All Outputs (103)

Local Structure and Dynamics in MPt(CN) 6 Prussian Blue Analogues (2024)
Journal Article
Harbourne, E., Barker, H., Guéroult, Q., Cattermull, J., Nagle-Cocco, L. A. V., Roth, N., …Goodwin, A. L. (2024). Local Structure and Dynamics in MPt(CN) 6 Prussian Blue Analogues. Chemistry of Materials, 36(11), 5796-5804. https://doi.org/10.1021/acs.chemmater.4c01013

We use a combination of X-ray pair distribution function (PDF) measurements, lattice dynamical calculations, and ab initio density functional theory (DFT) calculations to study the local structure and dynamics in various MPt­(CN)6 Prussian blue analo... Read More about Local Structure and Dynamics in MPt(CN) 6 Prussian Blue Analogues.

Structural dynamics of first-order phase transition in giant magnetocaloric La(Fe,Si)13: The free energy landscape (2024)
Journal Article
Beleza, A. A., Pires, B., Almeida, R., Evans, J. S. O., dos Santos, A. M., Frontzek, M., …Belo, J. H. (2024). Structural dynamics of first-order phase transition in giant magnetocaloric La(Fe,Si)13: The free energy landscape. Materials Today Physics, 42, Article 101388. https://doi.org/10.1016/j.mtphys.2024.101388

Maximizing the performance of magnetic refrigerators and thermomagnetic energy harvesters is imperative for their successful implementation and can be done by maximizing their operation frequency. One of the features delimiting the frequency and effi... Read More about Structural dynamics of first-order phase transition in giant magnetocaloric La(Fe,Si)13: The free energy landscape.

Extensive Polymorphism in the Molecular Ferroelectric 18-Crown-6 Oxonium Tetrachloro-Gallium(III) (2023)
Journal Article
Thompson, S. Y., Devenney, L. A., Yufit, D. S., & Evans, J. S. (2023). Extensive Polymorphism in the Molecular Ferroelectric 18-Crown-6 Oxonium Tetrachloro-Gallium(III). Crystal Growth and Design, 23(4), 2860-2869. https://doi.org/10.1021/acs.cgd.3c00017

The materials property of ferroelectricity is intimately linked with symmetry-changing phase transitions. Characterizing such transitions is therefore essential for understanding molecular ferroelectrics. In this paper, we explore the temperature and... Read More about Extensive Polymorphism in the Molecular Ferroelectric 18-Crown-6 Oxonium Tetrachloro-Gallium(III).

Tailoring Negative Thermal Expansion via Tunable Induced Strain in La–Fe–Si-Based Multifunctional Material (2022)
Journal Article
Fleming, R. O., Gonçalves, S., Davarpanah, A., Radulov, I., Pfeuffer, L., Beckmann, B., …Belo, J. H. (2022). Tailoring Negative Thermal Expansion via Tunable Induced Strain in La–Fe–Si-Based Multifunctional Material. ACS Applied Materials and Interfaces, 14(38), 43498-43507. https://doi.org/10.1021/acsami.2c11586

Zero thermal expansion (ZTE) composites are typically designed by combining positive thermal expansion (PTE) with negative thermal expansion (NTE) materials acting as compensators and have many diverse applications, including in high-precision instru... Read More about Tailoring Negative Thermal Expansion via Tunable Induced Strain in La–Fe–Si-Based Multifunctional Material.

Defects and disorder in apatite-type silicate oxide ion conductors: implications for conductivity (2022)
Journal Article
Fuller, C. A., Gutmann, M. J., Ling, C. D., Wang, C., Zhang, W., Halasyamani, P. S., …Evans, J. S. (2022). Defects and disorder in apatite-type silicate oxide ion conductors: implications for conductivity. Journal of Materials Chemistry A: materials for energy and sustainability, 10(27), https://doi.org/10.1039/d2ta02328h

The structure and composition of La-silicate apatite oxide ion conductor, La10Si6O27, in which the types of defects it contains are controversial, has been thoroughly investigated. Large crystals were grown using the floating zone method, and their s... Read More about Defects and disorder in apatite-type silicate oxide ion conductors: implications for conductivity.

Oxide ion conductivity, proton conductivity and phase transitions in perovskite-derived Ba3–xSrxYGa2O7.5 0  x  3 materials (2022)
Journal Article
Fuller, C. A., Murrell, J. I., Blom, D. A., Vogt, T., Zhang, W., Halasyamani, P. S., …Evans, J. S. (2022). Oxide ion conductivity, proton conductivity and phase transitions in perovskite-derived Ba3–xSrxYGa2O7.5 0  x  3 materials. Chemistry of Materials, 34(7), 3185-3196. https://doi.org/10.1021/acs.chemmater.1c04372

We report the synthesis, structural characterization, oxide ion and proton conductivities of the perovskite-related Ba3–xSrxYGa2O7.5 family. Single-phase samples are prepared for 0  x  3 and show a complex structural evolution from P2/c to C2 space... Read More about Oxide ion conductivity, proton conductivity and phase transitions in perovskite-derived Ba3–xSrxYGa2O7.5 0  x  3 materials.

Solid State Materials Chemistry (2021)
Book
Woodward, P. M., Karen, P., Evans, J. S., & Vogt, T. (2021). Solid State Materials Chemistry. https://doi.org/10.1017/9781139025348

Oxide Ion and Proton Conductivity in a Family of Highly Oxygen-Deficient Perovskite Derivatives (2021)
Journal Article
Fuller, C. A., Blom, D. A., Vogt, T., Radosavljevic Evans, I., & Evans, J. S. (2022). Oxide Ion and Proton Conductivity in a Family of Highly Oxygen-Deficient Perovskite Derivatives. Journal of the American Chemical Society, 144(1), 615-624. https://doi.org/10.1021/jacs.1c11966

Functional oxides showing high ionic conductivity have many important technological applications. We report oxide ion and proton conductivity in a family of perovskite-related compounds of the general formula A3OhTd2O7.5, where Oh is an octahedrally... Read More about Oxide Ion and Proton Conductivity in a Family of Highly Oxygen-Deficient Perovskite Derivatives.

Production of high purity H2 through chemical-looping water–gas shift at reforming temperatures – The importance of non-stoichiometric oxygen carriers (2021)
Journal Article
de Leeuwe, C., Hu, W., Evans, J., von Stosch, M., & Metcalfe, I. S. (2021). Production of high purity H2 through chemical-looping water–gas shift at reforming temperatures – The importance of non-stoichiometric oxygen carriers. Chemical Engineering Journal, 423, https://doi.org/10.1016/j.cej.2021.130174

H2 is an important feedstock for many industrial processes and could be used as an energy carrier in a low carbon economy. This means that carbon neutral methods for H2 production are of vital importance. Chemical looping allows for H2 production wit... Read More about Production of high purity H2 through chemical-looping water–gas shift at reforming temperatures – The importance of non-stoichiometric oxygen carriers.

Structure Analysis from Powder Diffraction Data: Rietveld Refinement in Excel (2020)
Journal Article
Evans, J. S., & Radosavljevic Evans, I. (2021). Structure Analysis from Powder Diffraction Data: Rietveld Refinement in Excel. Journal of Chemical Education, 98(2), 495-505. https://doi.org/10.1021/acs.jchemed.0c01016

Powder diffraction is one of the most widely used analytical techniques for characterizing solid state materials. It can be used for phase or polymorph identification, quantitative analysis, cell parameter determination, or even full crystal structur... Read More about Structure Analysis from Powder Diffraction Data: Rietveld Refinement in Excel.

Revisiting the thermal and chemical expansion and stability of La0.6Sr0.4FeO3− (2020)
Journal Article
de Leeuwe, C., Hu, W., Neagu, D., Papaioannou, E. I., Pramana, S., Ray, B., …Metcalfe, I. S. (2021). Revisiting the thermal and chemical expansion and stability of La0.6Sr0.4FeO3−. Journal of Solid State Chemistry, 293, Article 121838. https://doi.org/10.1016/j.jssc.2020.121838

The thermal and chemical expansivity of La1-xSrxFeO3-δ (x ​= ​0.4) was measured using in situ powder neutron and synchrotron X-ray diffraction at temperatures between 932 ​K and 1170 ​K and oxygen partial pressures, , between 10−19 ​bar and 0.1 ​bar,... Read More about Revisiting the thermal and chemical expansion and stability of La0.6Sr0.4FeO3−.

Polymorph exploration of bismuth stannate using first-principles phonon mode mapping (2020)
Journal Article
Rahim, W., Skelton, J. M., Savory, C. N., Evans, I. R., Evans, J. S., Walsh, A., & Scanlon, D. O. (2020). Polymorph exploration of bismuth stannate using first-principles phonon mode mapping. Chemical Science, 11(30), 7904-7909. https://doi.org/10.1039/d0sc02995e

Accurately modelling polymorphism in crystalline solids remains a key challenge in computational chemistry. In this work, we apply a theoretically-rigorous phonon mode-mapping approach to understand the polymorphism in the ternary metal oxide Bi2Sn2O... Read More about Polymorph exploration of bismuth stannate using first-principles phonon mode mapping.

Amorphous Mixtures of Ice and C60 Fullerene (2020)
Journal Article
Halukeerthi, S. O., Shephard, J. J., Talewar, S. K., Evans, J. S., Rosu-Finsen, A., & Salzmann, C. G. (2020). Amorphous Mixtures of Ice and C60 Fullerene. The Journal of Physical Chemistry A, 124(24), 5015-5022. https://doi.org/10.1021/acs.jpca.0c03439

Carbon and ice make up a substantial proportion of our Universe. Recent space exploration has shown that these two chemical species often coexist including on comets, asteroids and in the interstellar medium. Here we prepare mixtures of C60 fullerene... Read More about Amorphous Mixtures of Ice and C60 Fullerene.

Oxide Ion and Proton Conductivity in Highly Oxygen-Deficient Cubic Perovskite SrSc0.3Zn0.2Ga0.5O2.4 (2020)
Journal Article
Fuller, C. A., Berrod, Q., Frick, B., Johnson, M. R., Avdeev, M., Evans, J. S. O., & Evans, I. R. (2020). Oxide Ion and Proton Conductivity in Highly Oxygen-Deficient Cubic Perovskite SrSc0.3Zn0.2Ga0.5O2.4. Chemistry of Materials, 32(10), 4347-4357. https://doi.org/10.1021/acs.chemmater.0c01378

A series of Zn-substituted compounds, Sr2Sc1–xZnxGaO5–0.5x, based on the brownmillerite-type oxide ion conductor Sr2ScGaO5 have been synthesized, and a single-phase region has been identified at 0.4 ≤ x < 0.6. The structure and dynamics of Sr2Sc0.6Zn... Read More about Oxide Ion and Proton Conductivity in Highly Oxygen-Deficient Cubic Perovskite SrSc0.3Zn0.2Ga0.5O2.4.

Solid State Materials Chemistry (2020)
Book
Woodward, P. M., Karen, P., Evans, J. S., & Vogt, T. (2020). Solid State Materials Chemistry. Cambridge University Press

Average and Local Structure of Apatite-Type Germanates and Implications for Oxide Ion Conductivity (2019)
Journal Article
Chambers, M. S., Chater, P. A., Evans, I. R., & Evans, J. S. (2019). Average and Local Structure of Apatite-Type Germanates and Implications for Oxide Ion Conductivity. Inorganic Chemistry, 58(21), 14853-14862. https://doi.org/10.1021/acs.inorgchem.9b02544

Materials with the apatite structure have a range of important applications in which their function is influenced by details of their local structure. Here, we describe an average and local structural study to probe the origins of high-temperature ox... Read More about Average and Local Structure of Apatite-Type Germanates and Implications for Oxide Ion Conductivity.

Local structure and orientational ordering in liquid bromoform (2019)
Journal Article
Shephard, J. J., Evans, J. S., & Salzmann, C. G. (2019). Local structure and orientational ordering in liquid bromoform. Molecular Physics, 117(22), 3337-3344. https://doi.org/10.1080/00268976.2019.1648897

The neutron diffraction data of liquid bromoform (CHBr3) at 25°C was analysed using the Empirical Potential Structure Refinement technique in combination with H/D isotopic substitution. Compared to liquid chloroform (CHCl3), CHBr3 displays more spati... Read More about Local structure and orientational ordering in liquid bromoform.

Shape-Persistent Porous Organic Cage Supported Palladium Nanoparticles as Heterogeneous Catalytic Materials (2019)
Journal Article
Jiang, S., Cox, H., Papaioannou, E., Tang, C., Liu, H., Murdoch, B. J., …Beaumont, S. K. (2019). Shape-Persistent Porous Organic Cage Supported Palladium Nanoparticles as Heterogeneous Catalytic Materials. Nanoscale, 11(31), 14929-14936. https://doi.org/10.1039/c9nr04553h

Porous Organic Cages (POCs) are an emerging class of self-assembling, porous materials with novel properties. They offer a key advantage over other porous materials in permitting facile solution processing and re-assembly. The combination of POCs wit... Read More about Shape-Persistent Porous Organic Cage Supported Palladium Nanoparticles as Heterogeneous Catalytic Materials.

Super-colossal uniaxial negative thermal expansion in chloranilic acid pyrazine, CA-Pyz (2019)
Journal Article
Liu, H., Gutmann, M. J., Stokes, H. T., Campbell, B. J., Evans, I. R., & Evans, J. S. (2019). Super-colossal uniaxial negative thermal expansion in chloranilic acid pyrazine, CA-Pyz. Chemistry of Materials, 31(12), 4514-4523. https://doi.org/10.1021/acs.chemmater.9b01135

There has been significant recent interest in exploiting the large dimension changes that can occur in molecular materials as a function of temperature, stress or under optical illumination. Here we report the remarkable thermal expansion properties... Read More about Super-colossal uniaxial negative thermal expansion in chloranilic acid pyrazine, CA-Pyz.

Overcoming chemical equilibrium limitations using a thermodynamically reversible chemical reactor (2019)
Journal Article
Metcalfe, I. S., Ray, B., Dejoie, C., Hu, W., de Leeuwe, C., Dueso, C., …Evans, J. S. (2019). Overcoming chemical equilibrium limitations using a thermodynamically reversible chemical reactor. Nature Chemistry, 11, 638-643. https://doi.org/10.1038/s41557-019-0273-2

All real processes, be they chemical, mechanical or electrical, are thermodynamically irreversible and therefore suffer from thermodynamic losses. Here, we report the design and operation of a chemical reactor capable of approaching thermodynamically... Read More about Overcoming chemical equilibrium limitations using a thermodynamically reversible chemical reactor.