Publications
2025
Multiple cation insertion into a polyaromatic hydrocarbon guided by data and computation.
Dutta, M., Canaj, A. B., Knaflič, T., Collins, C. M., Manning, T. D., Niu, H., . . . Rosseinsky, M. J. (2025). Multiple cation insertion into a polyaromatic hydrocarbon guided by data and computation.. Chemical science, 16(5), 2238-2250. doi:10.1039/d4sc05128a
2024
Multiple cation insertion into a polyaromatic hydrocarbon guided by data and computation
Dutta, M., Canaj, A., Knaflič, T., Collins, C., Manning, T., Niu, H., . . . Rosseinsky, M. (n.d.). Multiple cation insertion into a polyaromatic hydrocarbon guided by data and computation. doi:10.17638/datacat.liverpool.ac.uk/2642
Carbon Dioxide Capture by Niobium Polyoxometalate Fragmentation.
Mao, Z., Rashwan, M., Garrido Ribó, E., Nord, M., Zakharov, L. N., Surta, T. W., . . . Nyman, M. (2024). Carbon Dioxide Capture by Niobium Polyoxometalate Fragmentation.. Journal of the American Chemical Society, 146(28), 19489-19498. doi:10.1021/jacs.4c06178
Accessing Multivalent Mg-Ion Storage in V2PS10 via Combined Cationic-Anionic Redox with Selective Bond Cleavage
Wright, M., Surta, T. W., Evans, J., Lim, J., Jo, H., Hawkins, C., . . . Rosseinsky, M. (n.d.). Accessing Multivalent Mg-Ion Storage in V2PS10 via Combined Cationic-Anionic Redox with Selective Bond Cleavage. doi:10.17638/datacat.liverpool.ac.uk/2568
Accessing Mg‐Ion Storage in V2PS10 via Combined Cationic‐Anionic Redox with Selective Bond Cleavage
Wright, M. A., Surta, T. W., Evans, J. A., Lim, J., Jo, H., Hawkins, C. J., . . . Rosseinsky, M. J. (2024). Accessing Mg‐Ion Storage in V2PS10 via Combined Cationic‐Anionic Redox with Selective Bond Cleavage. Angewandte Chemie. doi:10.1002/ange.202400837
Accessing Mg-Ion Storage in V2PS10 via Combined Cationic-Anionic Redox with Selective Bond Cleavage.
Wright, M. A., Surta, T. W., Evans, J. A., Lim, J., Jo, H., Hawkins, C. J., . . . Rosseinsky, M. J. (2024). Accessing Mg-Ion Storage in V2PS10 via Combined Cationic-Anionic Redox with Selective Bond Cleavage.. Angewandte Chemie (International ed. in English), e202400837. doi:10.1002/anie.202400837
Separation of K+ and Bi3+ displacements in a Pb-free, monoclinic piezoelectric at the morphotropic phase boundary
Surta, T. W., Keeney, L., Manjón-Sanz, A. M., Crawford, C., Morscher, A., Daniels, L. M., . . . Rosseinsky, M. J. (2024). Separation of K+ and Bi3+ displacements in a Pb-free, monoclinic piezoelectric at the morphotropic phase boundary. Acta Materialia, 265, 119594. doi:10.1016/j.actamat.2023.119594
Synthesis, Structure, and Heat Capacity of Some Basic Hydroxohalide Glasses of Zirconium and Hafnium.
Sommers, J. A., Shumway, S. G., Surta, T. W., Dolgos, M. R., & Woodfield, B. F. (2024). Synthesis, Structure, and Heat Capacity of Some Basic Hydroxohalide Glasses of Zirconium and Hafnium.. Inorganic chemistry, 63(1), 92-98. doi:10.1021/acs.inorgchem.3c02945
Three Phases of Basic Zirconium and Hafnium Hydroxohalides.
Sommers, J. A., Amador, J. M., Fullmer, L. B., Hutchison, D. C., Surta, T. W., Ostroverkhova, O., . . . Keszler, D. A. (2024). Three Phases of Basic Zirconium and Hafnium Hydroxohalides.. Inorganic chemistry, 63(1), 84-91. doi:10.1021/acs.inorgchem.3c00633
2023
Evolution of Short-Range Order of Amorphous GeTe Upon Structural Relaxation Obtained by TEM Diffractometry and RMC Methods.
Stenz, C., Pries, J., Surta, T. W., Gaultois, M. W., & Wuttig, M. (2023). Evolution of Short-Range Order of Amorphous GeTe Upon Structural Relaxation Obtained by TEM Diffractometry and RMC Methods.. Advanced science (Weinheim, Baden-Wurttemberg, Germany), 10(36), e2304323. doi:10.1002/advs.202304323
Low thermal conductivity in Bi<sub>8</sub>CsO<sub>8</sub>SeX<sub>7</sub> (X = Cl, Br) by combining different structural motifs
Newnham, J. A., Gibson, Q. D., Surta, T. W., Morscher, A., Manning, T. D., Daniels, L. M., . . . Rosseinsky, M. J. (2023). Low thermal conductivity in Bi<sub>8</sub>CsO<sub>8</sub>SeX<sub>7</sub> (X = Cl, Br) by combining different structural motifs. JOURNAL OF MATERIALS CHEMISTRY A, 11(29), 15739-15748. doi:10.1039/d3ta01630g
Ordered oxygen vacancies in the lithium-rich oxide Li4CuSbO5.5, a triclinic structure type derived from the cubic rocksalt structure
Perez, A., Vasylenko, A., Surta, T. W., Niu, H., Daniels, L., Hardwick, L., . . . Rosseinsky, M. (n.d.). Ordered oxygen vacancies in the lithium-rich oxide Li4CuSbO5.5, a triclinic structure type derived from the cubic rocksalt structure. doi:10.17638/datacat.liverpool.ac.uk/1540
Expanding multiple anion superlattice chemistry: Synthesis, structure and properties of Bi4O4SeBr2 and Bi6O6Se2Cl2
Gibson, Q. (n.d.). Expanding multiple anion superlattice chemistry: Synthesis, structure and properties of Bi4O4SeBr2 and Bi6O6Se2Cl2. doi:10.17638/datacat.liverpool.ac.uk/1663
Single crystal growth and properties of the polar ferromagnet Mn1.05Bi with Kagome layers, huge magnetic anisotropy and slow spin dynamics
Gibson, Q. (n.d.). Single crystal growth and properties of the polar ferromagnet Mn1.05Bi with Kagome layers, huge magnetic anisotropy and slow spin dynamics. doi:10.17638/datacat.liverpool.ac.uk/1734
5.05 Spark plasma sintering routes to consolidated inorganic functional materials
Gaultois, M. W., & Surta, T. W. (2023). 5.05 Spark plasma sintering routes to consolidated inorganic functional materials. In Comprehensive Inorganic Chemistry III (pp. 111-127). Elsevier. doi:10.1016/b978-0-12-823144-9.00074-1
Spark plasma sintering routes to consolidated inorganic functional materials
Gaultois, M. W., & Wesley Surta, T. (2023). Spark plasma sintering routes to consolidated inorganic functional materials. In Comprehensive Inorganic Chemistry III (pp. 111-127). Elsevier. doi:10.1016/b978-0-12-823144-9.00074-1
2022
Single crystal growth and properties of the polar ferromagnet Mn 1.05 Bi with Kagome layers, huge magnetic anisotropy and slow spin dynamics
Gibson, Q. D., Robertson, C. M., Dyer, M. S., Zanella, M., Surta, T. W., Daniels, L. M., . . . Rosseinsky, M. J. (2022). Single crystal growth and properties of the polar ferromagnet Mn1.05Bi with Kagome layers, huge magnetic anisotropy and slow spin dynamics. Physical Review Materials, 6(11). doi:10.1103/physrevmaterials.6.114405
Expanding multiple anion superlattice chemistry: Synthesis, structure and properties of Bi<sub>4</sub>O<sub>4</sub>SeBr<sub>2</sub> and Bi<sub>6</sub>O<sub>6</sub>Se<sub>2</sub>Cl<sub>2</sub>
Gibson, Q. D., Newnham, J. A., Dyer, M. S., Robertson, C. M., Zanella, M., Surta, T. W., . . . Rosseinsky, M. J. (2022). Expanding multiple anion superlattice chemistry: Synthesis, structure and properties of Bi<sub>4</sub>O<sub>4</sub>SeBr<sub>2</sub> and Bi<sub>6</sub>O<sub>6</sub>Se<sub>2</sub>Cl<sub>2</sub>. JOURNAL OF SOLID STATE CHEMISTRY, 312. doi:10.1016/j.jssc.2022.123246
Combining Experimental and Theoretical Techniques to Gain an Atomic Level Understanding of the Defect Binding Mechanism in Hard Carbon Anodes for Sodium Ion Batteries
Surta, T. W., Koh, E., Li, Z., Fast, D. B., Ji, X., Greaney, P. A., & Dolgos, M. R. (2022). Combining Experimental and Theoretical Techniques to Gain an Atomic Level Understanding of the Defect Binding Mechanism in Hard Carbon Anodes for Sodium Ion Batteries. ADVANCED ENERGY MATERIALS, 12(25). doi:10.1002/aenm.202200647
Complex Structural Disorder in a Polar Orthorhombic Perovskite Observed through the Maximum Entropy Method/Rietveld Technique
Manjon-Sanz, A. M., Surta, T. W., Mandal, P., Corkett, A. J., Niu, H., Nishibori, E., . . . Rosseinsky, M. J. (2022). Complex Structural Disorder in a Polar Orthorhombic Perovskite Observed through the Maximum Entropy Method/Rietveld Technique. CHEMISTRY OF MATERIALS, 34(1), 29-42. doi:10.1021/acs.chemmater.1c01979
2021
Ordered Oxygen Vacancies in the Lithium-Rich Oxide Li<sub>4</sub>CuSbO<sub>5.5</sub>, a Triclinic Structure Type Derived from the Cubic Rocksalt Structure
Perez, A. J., Vasylenko, A., Surta, T. W., Niu, H., Daniels, L. M., Hardwick, L. J., . . . Rosseinsky, M. J. (2021). Ordered Oxygen Vacancies in the Lithium-Rich Oxide Li<sub>4</sub>CuSbO<sub>5.5</sub>, a Triclinic Structure Type Derived from the Cubic Rocksalt Structure. INORGANIC CHEMISTRY, 60(24), 19022-19034. doi:10.1021/acs.inorgchem.1c02882
Li6SiO4Cl2: A Hexagonal Argyrodite Based on Antiperovskite Layer Stacking
Morscher, A., Dyer, M., Duff, B., Han, G., Gamon, J., Daniels, L., . . . Rosseinsky, M. (n.d.). Li6SiO4Cl2: A Hexagonal Argyrodite Based on Antiperovskite Layer Stacking. doi:10.17638/datacat.liverpool.ac.uk/1158
Chemically Controllable Magnetic Transition Temperature and Magneto-Elastic Coupling in MnZnSb Compounds
Murgatroyd, P. A. E., Routledge, K., Durdy, S., Gaultois, M. W., Surta, T. W., Dyer, M. S., . . . Alaria, J. (2021). Chemically Controllable Magnetic Transition Temperature and Magneto-Elastic Coupling in MnZnSb Compounds. ADVANCED FUNCTIONAL MATERIALS, 31(17). doi:10.1002/adfm.202100108
Li<sub>6</sub>SiO<sub>4</sub>Cl<sub>2</sub>: A Hexagonal Argyrodite Based on Antiperovskite Layer Stacking
Morscher, A., Dyer, M. S., Duff, B. B., Han, G., Gamon, J., Daniels, L. M., . . . Rosseinsky, M. J. (2021). Li<sub>6</sub>SiO<sub>4</sub>Cl<sub>2</sub>: A Hexagonal Argyrodite Based on Antiperovskite Layer Stacking. CHEMISTRY OF MATERIALS, 33(6), 2206-2217. doi:10.1021/acs.chemmater.1c00157
One Site, Two Cations, Three Environments: s2 and s0 Electronic Configurations Generate Pb-Free Relaxor Behavior in a Perovskite Oxide
Surta, T. W., Whittle, T., Wright, M., Niu, H., Gamon, J., Gibson, Q., . . . Rosseinsky, M. (n.d.). One Site, Two Cations, Three Environments: s2 and s0 Electronic Configurations Generate Pb-Free Relaxor Behavior in a Perovskite Oxide. doi:10.17638/datacat.liverpool.ac.uk/1041
Sb-5<i>s</i> lone pair dynamics and collinear magnetic ordering in Ba<sub>2</sub>FeSbSe<sub>5</sub>
Maier, S., Gaultois, M. W., Matsubara, N., Surta, W., Damay, F., Hebert, S., . . . Gascoin, F. (2021). Sb-5<i>s</i> lone pair dynamics and collinear magnetic ordering in Ba<sub>2</sub>FeSbSe<sub>5</sub>. PHYSICAL REVIEW B, 103(5). doi:10.1103/PhysRevB.103.054115
One Site, Two Cations, Three Environments: s2 and s0 Electronic Configurations Generate Pb-Free Relaxor Behavior in a Perovskite Oxide
Surta, T. W., Whittle, T. A., Wright, M. A., Niu, H., Gamon, J., Gibson, Q. D., . . . Rosseinsky, M. J. (2021). One Site, Two Cations, Three Environments: s2 and s0 Electronic Configurations Generate Pb-Free Relaxor Behavior in a Perovskite Oxide. Journal of the American Chemical Society. doi:10.1021/jacs.0c10572
2019
Computationally Guided Discovery of the Sulfide Li<sub>3</sub>AlS<sub>3</sub> in the Li-Al-S Phase Field: Structure and Lithium Conductivity
Gamon, J., Duff, B. B., Dyer, M. S., Collins, C., Daniels, L. M., Surta, T. W., . . . Rosseinsky, M. J. (2019). Computationally Guided Discovery of the Sulfide Li<sub>3</sub>AlS<sub>3</sub> in the Li-Al-S Phase Field: Structure and Lithium Conductivity. CHEMISTRY OF MATERIALS, 31(23), 9699-9714. doi:10.1021/acs.chemmater.9b03230
Diffusion-free Grotthuss topochemistry for high-rate and long-life proton batteries
Wu, X., Hong, J. J., Shin, W., Ma, L., Liu, T., Bi, X., . . . Ji, X. (2019). Diffusion-free Grotthuss topochemistry for high-rate and long-life proton batteries. NATURE ENERGY, 4(2), 123-130. doi:10.1038/s41560-018-0309-7
2018
Insights on the Proton Insertion Mechanism in the Electrode of Hexagonal Tungsten Oxide Hydrate
Jiang, H., Hong, J. J., Wu, X., Surta, T. W., Qi, Y., Dong, S., . . . Ji, X. (2018). Insights on the Proton Insertion Mechanism in the Electrode of Hexagonal Tungsten Oxide Hydrate. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 140(37), 11556-11559. doi:10.1021/jacs.8b03959
Probing the local structure of crystalline NaBiO3·XH2O and its acidified derivatives
Kozma, K., Surta, T. W., Molina, P. I., Lyubinetsky, I., Stoxen, W., Byrne, N. M., . . . Nyman, M. (2018). Probing the local structure of crystalline NaBiO3·XH2O and its acidified derivatives. Journal of Solid State Chemistry, 263, 216-223. doi:10.1016/j.jssc.2018.04.012
Low temperature synthesis route and structural characterization of (Bi<sub>0.5</sub><i>A</i><sub>0.5</sub>)(Sc<sub>0.5</sub>Nb<sub>0.5</sub>)O<sub>3</sub> (<i>A</i> = K<SUP>+</SUP> and Na<SUP>+</SUP>) perovskites
Surta, T. W., Manjon-Sanz, A., Qian, E., Tran, T. T., & Dolgos, M. R. (2018). Low temperature synthesis route and structural characterization of (Bi<sub>0.5</sub><i>A</i><sub>0.5</sub>)(Sc<sub>0.5</sub>Nb<sub>0.5</sub>)O<sub>3</sub> (<i>A</i> = K<SUP>+</SUP> and Na<SUP>+</SUP>) perovskites. INORGANIC CHEMISTRY FRONTIERS, 5(5), 1033-1044. doi:10.1039/c8qi00144h
2017
Dielectric and Ferroelectric Properties in Highly Substituted Bi<sub>2</sub>Sr(A)TiNb<sub>2</sub>O<sub>12</sub> (A = Ca<SUP>2+</SUP>, Sr<SUP>2+</SUP>, Ba<SUP>2+</SUP>) Aurivillius Phases
Surta, T. W., Manjon-Sanz, A., Qian, E. K., Mansergh, R. H., Tran, T. T., Fullmer, L. B., & Dolgos, M. R. (2017). Dielectric and Ferroelectric Properties in Highly Substituted Bi<sub>2</sub>Sr(A)TiNb<sub>2</sub>O<sub>12</sub> (A = Ca<SUP>2+</SUP>, Sr<SUP>2+</SUP>, Ba<SUP>2+</SUP>) Aurivillius Phases. CHEMISTRY OF MATERIALS, 29(18), 7774-7784. doi:10.1021/acs.chemmater.7b02151
Mechanism of Na-Ion Storage in Hard Carbon Anodes Revealed by Heteroatom Doping
Li, Z., Bommier, C., Sen Chong, Z., Jian, Z., Surta, T. W., Wang, X., . . . Ji, X. (2017). Mechanism of Na-Ion Storage in Hard Carbon Anodes Revealed by Heteroatom Doping. ADVANCED ENERGY MATERIALS, 7(18). doi:10.1002/aenm.201602894
2016
High Capacity of Hard Carbon Anode in Na-Ion Batteries Unlocked by PO<i><sub>x</sub></i> Doping
Li, Z., Ma, L., Surta, T. W., Bommierit, C., Jian, Z., Xing, Z., . . . Ji, X. (2016). High Capacity of Hard Carbon Anode in Na-Ion Batteries Unlocked by PO<i><sub>x</sub></i> Doping. ACS ENERGY LETTERS, 1(2), 395-401. doi:10.1021/acsenergylett.6b00172
Unlock High Capacity of Hard Carbon Anodes in Na-Ion Batteries By Increasing Structural Defects Via Phosphorus Doping
Li, Z., Ma, L., Surta, T. W., Bommier, C., Jian, Z., Xing, Z., . . . Ji, X. (2016). Unlock High Capacity of Hard Carbon Anodes in Na-Ion Batteries By Increasing Structural Defects Via Phosphorus Doping. ECS Meeting Abstracts, MA2016-03(2), 1121. doi:10.1149/ma2016-03/2/1121
2015
New Mechanistic Insights on Na-Ion Storage in Nongraphitizable Carbon
Bommier, C., Surta, T. W., Dolgos, M., & Ji, X. (2015). New Mechanistic Insights on Na-Ion Storage in Nongraphitizable Carbon. NANO LETTERS, 15(9), 5888-5892. doi:10.1021/acs.nanolett.5b01969