A5070588023- X-ray Diffraction in Crystallography
- Electronic and Structural Properties of Oxides
- Crystallization and Solubility Studies
- Ammonia Synthesis and Nitrogen Reduction
- Advanced Battery Materials and Technologies
- Semiconductor materials and devices
- Advanced Photocatalysis Techniques
- Chalcogenide Semiconductor Thin Films
- Ga2O3 and related materials
- Advancements in Battery Materials
- Adsorption and Cooling Systems
- Solid-state spectroscopy and crystallography
- Phase Change Materials Research
- Catalytic Processes in Materials Science
- Thermal Expansion and Ionic Conductivity
- Radical Photochemical Reactions
- Coordination Chemistry and Organometallics
- Copper-based nanomaterials and applications
- Thermal and Kinetic Analysis
- Inorganic Chemistry and Materials
- Semiconductor materials and interfaces
- Catalytic Cross-Coupling Reactions
- TiO2 Photocatalysis and Solar Cells
- Luminescence Properties of Advanced Materials
Newcastle University
2022-2025
University of York
2019-2023
Abstract Lithium dendrite formation and insufficient ionic conductivity remain primary concerns for the utilization of solid‐state batteries. Given that interpretation experimental results polycrystalline solid electrolytes can be difficult, computational techniques are invaluable providing insight at atomic scale. Here, first‐principles calculations carried out on representative grain boundaries in four important electrolytes, namely, an anti‐perovskite oxide, Li 3 OCl, its hydrated...
Polycrystalline materials are ubiquitous in technology, and grain boundaries have long been known to affect properties performance. First principles modeling electron microscopy methods powerful highly complementary for investigating the atomic scale structure of boundaries. In this review, we provide an introduction key concepts approaches using these methods. We also a number case studies providing examples their application understand impact range energy materials. Most presented interest...
The peritectic compound Li₄(OH)₃Br has been suggested as a candidate material for latent heat thermal energy storage due to its high calculated melting enthalpy of 804 joules per gram around 300 degrees Celsius. However, experimental reports have obtained much lower values, at or below 250 gram. In this work, we demonstrate that the crystal structure established in literature corresponds metastable hydrated compound. Instead, propose thermodynamically stable phase belongs Pmmn space group....
In this paper, we build on previous work to characterize a phase with stoichiometry Li3(OH)2Br existing between ∼225 and ∼275 °C in the LiBr-LiOH diagram. Diffraction studies indicate that takes hexagonal unit cell, theoretical modeling is used suggest possible crystal structure. Nuclear magnetic resonance spectroscopy electrochemical impedance measurements demonstrate excellent lithium-ion dynamics phase, an ionic conductivity of 0.12 S cm-1 at 250 °C. Initial attempts stabilize room...
In this work, we report the synthesis of a room-temperature-stable electride (RoSE) reagent, namely K+(LiHMDS)e− (1) (HMDS: 1,1,1,3,3,3-hexamethyldisilazide), from accessible starting materials (potassium metal and LiHMDS) via mechanochemical ball milling at 20 mmol scale. Despite its amorphous nature, presence anionic electrons in 1, key diagnostic criteria for an electride, was confirmed by both experimental computational studies. Therefore, definition, 1 is electride. Utilizing electrons,...
A new calcium-based Room temperature Stable Electride (RoSE), K[{Ca[N(Mes)(SiMe
Understanding charge-carrier transport in semiconductors is vital to the improvement of material performance for various applications optoelectronics and photochemistry. Here, we use hybrid density functional theory model small hole polaron anatase, brookite, TiO2-B phases titanium dioxide determine rates site-to-site hopping as well thermal ionization into valance band retrapping. We find that mobility increases order < anatase brookite there are distinct differences character migration...
In this paper we build on previous work to characterise a new phase with stoichiometry Li3(OH)2Br existing between ∼225 degC and ∼275 in the LiBr-LiOH diagram. Diffraction studies indicate that takes hexagonal unit cell, theoretical mod- elingisusedtosuggestapossiblecrystalstructure. Nuclearmagneticresonancespectroscopy electrochemical impedance spectroscopy measurements demonstrate excellent lithium- ion dynamics phase, an ionic conductivity of 0.12 S/cm at 250 degC. Initial attempts...
In this paper we build on previous work to characterise a new phase with stoichiometry Li3(OH)2Br existing between ∼225 degC and ∼275 in the LiBr-LiOH diagram. Diffraction studies indicate that takes hexagonal unit cell, theoretical mod- elingisusedtosuggestapossiblecrystalstructure. Nuclearmagneticresonancespectroscopy electrochemical impedance spectroscopy measurements demonstrate excellent lithium- ion dynamics phase, an ionic conductivity of 0.12 S/cm at 250 degC. Initial attempts...
The peritectic compound Li4(OH)3Br has been suggested as a candidate material for latent heat thermal energy storage (TES), due to its high calculated melting enthalpy (804 J g-1) around 300 °C, however experimental reports have obtained much lower values (≤250 g-1). In this work, we show that the crystal structure established in literature corresponds metastable hydrated compound, and instead propose thermodynamically stable phase belongs Pmnm space group. dehydrates at ∼175 rendering...
First-principles calculations of the electronic structure reduced anatase TiO2 nanoparticles are performed using a hybrid density functional theory approach for an accurate description charge trapping. It is found that, in bulk and at extended surfaces, electrons introduced by oxygen vacancies delocalize but, nanoparticles, preferentially localize (forming Ti3+ species) low-coordinated sites on surface particle. favorable to be oxygen-deficient oxygen-poor conditions with Ti33O66...
Abstract First‐principles calculations of the electronic structure and charge‐trapping behavior Σ3 {112} Σ1 {110} twin boundaries (TBs) in anatase TiO 2 are performed using an accurate hybrid density functional theory approach. The former is characterized experimentally transmission electron microscopy (TEM) very good agreement on found. has not yet been observed but TEM scanning tuneling (STM) image simulations presented to aid experimental identification. Holes found trap a polaronic...
Polycrystalline anatase titanium dioxide has drawn great interest, because of its potential applications in high-efficiency photovoltaics and photocatalysts. There been speculation on the electronic properties grain boundaries but little direct evidence, are challenging to probe experimentally model. We present a combined experimental theoretical study that have fabricated by epitaxial growth bicrystalline substrate, allowing accurate atomic-scale models be determined. The structure vicinity...
Nonradiative recombination leads to losses in efficiency optoelectronic devices such as photovoltaic cells and light-emitting diodes. Charges trapped at point defects or self-trapped a small polaron may act centers. Using various phases of titanium dioxide an example, we provide first-principles predictions that hole polarons the bulk crystal would exhibit significant rates with electrons conduction band. However, model grain boundary are predicted have much higher nonradiative rates, which...
<title>Abstract</title> A new calcium-based Room temperature Stable Electride (RoSE), K[{Ca[N(Mes)(SiMe<sub>3</sub>)]<sub>3</sub>(<italic>e</italic><sup><italic>–</italic></sup>)}<sub>2</sub>K<sub>3</sub>] (2), is successfully synthesized from the reaction of a calcium tris-amide, [Ca{N(Mes)(SiMe<sub>3</sub>)}<sub>3</sub>K] (1) (Mes = 2,4,6-trimethylphenyl), with potassium under mechanochemical treatment. The dimeric structure calculated using <italic>ab initio</italic> random searching...