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Direct formation of copper nanoparticles from atoms at graphitic step edges lowers overpotential and improves selectivity of electrocatalytic CO2 reduction (2024)
Journal Article
Burwell, T., Thangamuthu, M., Aliev, G. N., Ghaderzadeh, S., Kohlrausch, E. C., Chen, Y., Theis, W., Norman, L. T., Alves Fernandes, J., Besley, E., Licence, P., & Khlobystov, A. N. (2024). Direct formation of copper nanoparticles from atoms at graphitic step edges lowers overpotential and improves selectivity of electrocatalytic CO2 reduction. Communications Chemistry, 7(1), Article 140. https://doi.org/10.1038/s42004-024-01218-y

A key strategy for minimizing our reliance on precious metals is to increase the fraction of surface atoms and improve the metal-support interface. In this work, we employ a solvent/ligand/counterion-free method to deposit copper in the atomic form d... Read More about Direct formation of copper nanoparticles from atoms at graphitic step edges lowers overpotential and improves selectivity of electrocatalytic CO2 reduction.

Strain-modulated defect engineering of two-dimensional materials (2024)
Journal Article
Santra, P., Ghaderzadeh, S., Ghorbani-Asl, M., Komsa, H., Besley, E., & Krasheninnikov, A. V. (2024). Strain-modulated defect engineering of two-dimensional materials. npj 2D Materials and Applications, 8(1), Article 33. https://doi.org/10.1038/s41699-024-00472-x

Strain- and defect-engineering are two powerful approaches to tailor the opto-electronic properties of two-dimensional (2D) materials, but the relationship between applied mechanical strain and behavior of defects in these systems remains elusive. Us... Read More about Strain-modulated defect engineering of two-dimensional materials.

The significance of multipole interactions for the stability of regular structures composed from charged particles. (2024)
Journal Article
Lindgren, E. B., Avis, H., Miller, A., Stamm, B., Besley, E., & Stace, A. J. (2024). The significance of multipole interactions for the stability of regular structures composed from charged particles. Journal of Colloid and Interface Science, 663, Article 458-466. https://doi.org/10.1016/j.jcis.2024.02.146

Identifying the forces responsible for stabilising binary particle lattices is key to the controlled fabrication of many new materials. Experiments have shown that the presence of charge can be integral to the formation of ordered arrays; however, a... Read More about The significance of multipole interactions for the stability of regular structures composed from charged particles..

Electronic Structure and d–d Spectrum of Metal–Organic Frameworks with Transition-Metal Ions (2023)
Journal Article
Popov, I., Raenko, D., Tchougréeff, A., & Besley, E. (2023). Electronic Structure and d–d Spectrum of Metal–Organic Frameworks with Transition-Metal Ions. Journal of Physical Chemistry C, 127(44), 21749–21757. https://doi.org/10.1021/acs.jpcc.3c05025

The electronic structure of metal–organic frameworks (MOFs) containing transition metal (TM) ions represents a significant and largely unresolved computational challenge due to limited solutions to the quantitative description of low-energy excitatio... Read More about Electronic Structure and d–d Spectrum of Metal–Organic Frameworks with Transition-Metal Ions.

Chemical Kinetics of Metal Single Atom and Nanocluster Formation on Surfaces: An Example of Pt on Hexagonal Boron Nitride (2023)
Journal Article
Popov, I., Ghaderzadeh, S., Kohlrausch, E. C., Norman, L. T., Slater, T. J. A., Aliev, G. N., …Besley, E. (2023). Chemical Kinetics of Metal Single Atom and Nanocluster Formation on Surfaces: An Example of Pt on Hexagonal Boron Nitride. Nano Letters, https://doi.org/10.1021/acs.nanolett.3c01968

The production of atomically dispersed metal catalysts remains a significant challenge in the field of heterogeneous catalysis due to coexistence with continuously packed sites such as nanoclusters and nanoparticles. This work presents a comprehensiv... Read More about Chemical Kinetics of Metal Single Atom and Nanocluster Formation on Surfaces: An Example of Pt on Hexagonal Boron Nitride.

Recent Developments in the Methods and Applications of Electrostatic Theory (2023)
Journal Article
Besley, E. (2023). Recent Developments in the Methods and Applications of Electrostatic Theory. Accounts of Chemical Research, 56(17), 2267–2277. https://doi.org/10.1021/acs.accounts.3c00068

The review improves our understanding of how electrostatic interactions in the electrolyte, gas phase, and on surfaces can drive the fragmentation and assembly of particles. This is achieved through the overview of our advanced theoretical and comput... Read More about Recent Developments in the Methods and Applications of Electrostatic Theory.

Effective hamiltonian of crystal field method for periodic systems containing transition metals (2022)
Journal Article
Popov, I., Plekhanov, E., Tchougréeff, A., & Besley, E. (2022). Effective hamiltonian of crystal field method for periodic systems containing transition metals. Molecular Physics, Article e2106905. https://doi.org/10.1080/00268976.2022.2106905

Effective Hamiltonian of Crystal Field (EHCF) is a hybrid quantum chemical method originally developed for an accurate treatment of highly correlated d-shells in molecular complexes of transition metals. In the present work, we generalise the EHCF me... Read More about Effective hamiltonian of crystal field method for periodic systems containing transition metals.

Designing stable binary endohedral fullerene lattices (2022)
Journal Article
Miller, A., Halstead, M., Besley, E., & Stace, A. J. (2022). Designing stable binary endohedral fullerene lattices. Physical Chemistry Chemical Physics, 24(17), 10044-10052. https://doi.org/10.1039/d2cp00196a

Nanoparticle lattices and endohedral fullerenes have both been identified as potential building blocks for future electronic, magnetic and optical devices; here it is proposed that it could be possible to combine those concepts and design stable nano... Read More about Designing stable binary endohedral fullerene lattices.

The influence of surface charge on the coalescence of ice and dust particles in the mesosphere and lower thermosphere (2021)
Journal Article
Baptiste, J., Williamson, C., Fox, J., Stace, A. J., Hassan, M., Braun, S., …Besley, E. (2021). The influence of surface charge on the coalescence of ice and dust particles in the mesosphere and lower thermosphere. Atmospheric Chemistry and Physics, 21(11), 8735-8745. https://doi.org/10.5194/acp-21-8735-2021

Agglomeration of charged ice and dust particles in the mesosphere and lower thermosphere is studied using a classical electrostatic approach, which is extended to capture the induced polarisation of surface charge. Collision outcomes are predicted wh... Read More about The influence of surface charge on the coalescence of ice and dust particles in the mesosphere and lower thermosphere.

A high-throughput screening of metal–organic framework based membranes for biogas upgrading (2021)
Journal Article
Glover, J., & Besley, E. (2021). A high-throughput screening of metal–organic framework based membranes for biogas upgrading. Faraday Discussions, 231, 235-257. https://doi.org/10.1039/d1fd00005e

Applications of biomethane as a source of renewable energy and transport fuel rely heavily on successful implementation of purification methods capable of removing undesirable impurities from biogas and increasing its calorific content. Metal–organic... Read More about A high-throughput screening of metal–organic framework based membranes for biogas upgrading.

N-doping enabled defect-engineering of MoS2 for enhanced and selective adsorption of CO2: A DFT approach (2020)
Journal Article
Enujekwu, F. M., Zhang, Y., Ezeh, C. I., Zhao, H., Xu, M., Besley, E., …Wu, T. (2021). N-doping enabled defect-engineering of MoS2 for enhanced and selective adsorption of CO2: A DFT approach. Applied Surface Science, 542, Article 148556. https://doi.org/10.1016/j.apsusc.2020.148556

A density functional theory study was conducted to analyze CO2 adsorption on defective and non-defective MoS2 surfaces with or without nitrogen doping. The MoS2_1VS and MoS2_1VMo_3NS were found exhibiting outstanding adsorption activity and stability... Read More about N-doping enabled defect-engineering of MoS2 for enhanced and selective adsorption of CO2: A DFT approach.

Porous Metal–Organic Polyhedra: Morphology, Porosity, and Guest Binding (2020)
Journal Article
Argent, S. P., Da Silva, I., Greenaway, A., Savage, M., Humby, J., Davies, A. J., …Schröder, M. (2020). Porous Metal–Organic Polyhedra: Morphology, Porosity, and Guest Binding. Inorganic Chemistry, 59(21), 15646-15658. https://doi.org/10.1021/acs.inorgchem.0c01935

Designing porous materials which can selectively adsorb CO2 or CH4 is an important environmental and industrial goal which requires an understanding of the host-guest interactions involved at the atomic scale. Metal-organic polyhedra (MOPs) showing p... Read More about Porous Metal–Organic Polyhedra: Morphology, Porosity, and Guest Binding.

Atomic mechanism of metal crystal nucleus formation in a single-walled carbon nanotube (2020)
Journal Article
Cao, K., Biskupek, J., Stoppiello, C. T., McSweeney, R. L., Chamberlain, T. W., Liu, Z., …Kaiser, U. (2020). Atomic mechanism of metal crystal nucleus formation in a single-walled carbon nanotube. Nature Chemistry, 12, 921–928. https://doi.org/10.1038/s41557-020-0538-9

Knowing how crystals nucleate at the atomic scale is crucial for understanding, and in turn controlling, the structure and properties of a wide variety of materials. However, because of the scale and highly dynamic nature of nuclei, the formation and... Read More about Atomic mechanism of metal crystal nucleus formation in a single-walled carbon nanotube.

The Interaction of Hydrogen with the van der Waals Crystal γ-InSe (2020)
Journal Article
Felton, J., Blundo, E., Ling, S., Glover, J., Kudrynskyi, Z. R., Makarovsky, O., …Patané, A. (2020). The Interaction of Hydrogen with the van der Waals Crystal γ-InSe. Molecules, 25(11), Article 2526. https://doi.org/10.3390/molecules25112526

The emergence of the hydrogen economy requires development in the storage, generation and sensing of hydrogen. The indium selenide (γ-InSe) van der Waals (vdW) crystal shows promise for technologies in all three of these areas. For these applications... Read More about The Interaction of Hydrogen with the van der Waals Crystal γ-InSe.

Noncovalent passivation of supported phosphorene for device applications: from morphology to electronic properties (2020)
Journal Article
Lorenzoni, A., Baldoni, M., Besley, E., & Mercuri, F. (2020). Noncovalent passivation of supported phosphorene for device applications: from morphology to electronic properties. Physical Chemistry Chemical Physics, 2020(22), 12482-12488. https://doi.org/10.1039/d0cp00939c

An interface between poly(methyl-methacrylate) PMMA-supported phosphorene and layers of linear alkane chains has been studied computationally to reveal an efficient route to noncovalent passivation in terms of the effective coverage of surface area.... Read More about Noncovalent passivation of supported phosphorene for device applications: from morphology to electronic properties.

Self‐Assembly Behavior of Oppositely Charged Inverse Bipatchy Microcolloids (2020)
Journal Article
Naderi Mehr, F., Grigoriev, D., Heaton, R., Baptiste, J., Stace, A. J., Puretskiy, N., …Böker, A. (2020). Self‐Assembly Behavior of Oppositely Charged Inverse Bipatchy Microcolloids. Small, 16(4), Article 2000442. https://doi.org/10.1002/smll.202000442

A directed attractive interaction between predefined “patchy” sites on the surfaces of anisotropic microcolloids can provide them with the ability to self‐assemble in a controlled manner to build target structures of increased complexity. An importan... Read More about Self‐Assembly Behavior of Oppositely Charged Inverse Bipatchy Microcolloids.

Interaction between particles with inhomogeneous surface charge distributions: Revisiting the Coulomb fission of dication molecular clusters (2019)
Journal Article
Filippov, A. V., Chen, X., Harris, C., Stace, A. J., & Besley, E. (2019). Interaction between particles with inhomogeneous surface charge distributions: Revisiting the Coulomb fission of dication molecular clusters. Journal of Chemical Physics, 151(15), Article 154113. https://doi.org/10.1063/1.5119347

An analytical solution describing the electrostatic interaction between particles with inhomogeneous surface charge distributions has been developed. For particles, each carrying a single charge, the solution equates to the presence of a point charge... Read More about Interaction between particles with inhomogeneous surface charge distributions: Revisiting the Coulomb fission of dication molecular clusters.