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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.

Machine learning insights into predicting biogas separation in metal-organic frameworks (2024)
Journal Article
Cooley, I., Boobier, S., Hirst, J. D., & Besley, E. (2024). Machine learning insights into predicting biogas separation in metal-organic frameworks. Communications Chemistry, 7(1), Article 102. https://doi.org/10.1038/s42004-024-01166-7

Breakthroughs in efficient use of biogas fuel depend on successful separation of carbon dioxide/methane streams and identification of appropriate separation materials. In this work, machine learning models are trained to predict biogas separation pro... Read More about Machine learning insights into predicting biogas separation in metal-organic frameworks.

Strain-modulated defect engineering of two-dimensional materials (2024)
Journal Article
Santra, P., Ghaderzadeh, S., Ghorbani-Asl, M., Komsa, H.-P., 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.

Understanding the Electron Beam Resilience of Two-Dimensional Conjugated Metal–Organic Frameworks (2024)
Journal Article
Mücke, D., Cooley, I., Liang, B., Wang, Z., Park, S., Dong, R., Feng, X., Qi, H., Besley, E., & Kaiser, U. (2024). Understanding the Electron Beam Resilience of Two-Dimensional Conjugated Metal–Organic Frameworks. Nano Letters, 24(10), 3014–3020. https://doi.org/10.1021/acs.nanolett.3c04125

Knowledge of the atomic structure of layer-stacked two-dimensional conjugated metal–organic frameworks (2D c-MOFs) is an essential prerequisite for establishing their structure–property correlation. For this, atomic resolution imaging is often the me... Read More about Understanding the Electron Beam Resilience of Two-Dimensional Conjugated Metal–Organic Frameworks.

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..

Direct Deposition of Copper Atoms onto Graphitic Step Edges Lowers Overpotential and Improves Selectivity of Electrocatalytic CO2 Reduction (2024)
Preprint / Working Paper
Thangamuthu, M., Burwell, T., Aliev, G., Ghaderzadeh, S., Kohlrausch, E., Chen, Y., Theis, W., Norman, L., Fernandes, J., Besley, E., Licence, P., & Khlobystov, A. Direct Deposition of Copper Atoms onto Graphitic Step Edges Lowers Overpotential and Improves Selectivity of Electrocatalytic CO2 Reduction

Minimizing our reliance on bulk 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 directly onto a... Read More about Direct Deposition of Copper Atoms onto Graphitic Step Edges Lowers Overpotential and Improves Selectivity of Electrocatalytic CO2 Reduction.

Do Residual Solvent Molecules Always Hinder Gas Sorption in Metal-Organic Frameworks? (2023)
Journal Article
Cooley, I., & Besley, E. (2024). Do Residual Solvent Molecules Always Hinder Gas Sorption in Metal-Organic Frameworks?. Chemistry of Materials, https://doi.org/10.1021/acs.chemmater.3c01940

The nature and magnitude of effects of residual solvent on gas uptake and selectivity in metal-organic frameworks (MOFs) have been systematically studied using high-throughput Monte Carlo simulations in the Grand Canonical ensemble. We focus on the u... Read More about Do Residual Solvent Molecules Always Hinder Gas Sorption in Metal-Organic Frameworks?.

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., Alhabeadi, H., Kaplan, A., Theis, W., Khlobystov, A. N., Fernandes, J. A., & 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.

Electroluminescence from a phthalocyanine monolayer encapsulated in a van der Waals tunnel diode (2023)
Journal Article
James, T., Bradford, J., Kerfoot, J., Korolkov, V. V., Alkhamisi, M., Taniguchi, T., Watanabe, K., Nizovtsev, A. S., Antolín, E., Besley, E., Svatek, S. A., & Beton, P. H. (2023). Electroluminescence from a phthalocyanine monolayer encapsulated in a van der Waals tunnel diode. Molecular Physics, 121(7-8), Article e2197081. https://doi.org/10.1080/00268976.2023.2197081

Monolayers of free base phthalocyanine (H2Pc) are grown on monolayer and few-layer exfoliated flakes of hexagonal boron nitride (hBN) which are subsequently integrated into a van der Waals tunnel diode. This heterostructure consists of two thin hBN f... Read More about Electroluminescence from a phthalocyanine monolayer encapsulated in a van der Waals tunnel diode.

Manipulating Interactions between Dielectric Particles with Electric Fields: A General Electrostatic Many-Body Framework (2022)
Journal Article
Hassan, M., Williamson, C., Baptiste, J., Braun, S., Stace, A. J., Besley, E., & Stamm, B. (2022). Manipulating Interactions between Dielectric Particles with Electric Fields: A General Electrostatic Many-Body Framework. Journal of Chemical Theory and Computation, 18(10), 6281-6296. https://doi.org/10.1021/acs.jctc.2c00008

We derive a rigorous analytical formalism and propose a numerical method for the quantitative evaluation of the electrostatic interactions between dielectric particles in an external electric field. This formalism also allows for inhomogeneous charge... Read More about Manipulating Interactions between Dielectric Particles with Electric Fields: A General Electrostatic Many-Body Framework.

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.

Computational Predictions for Effective Separation of Xenon/Krypton Gas Mixtures in the MFM Family of Metal-Organic Frameworks (2022)
Journal Article
Cooley, I., Efford, L., & Besley, E. (2022). Computational Predictions for Effective Separation of Xenon/Krypton Gas Mixtures in the MFM Family of Metal-Organic Frameworks. Journal of Physical Chemistry C, 126(28), 11475-11486. https://doi.org/10.1021/acs.jpcc.2c02237

This study shows that a range of separation applications for the MFM family of metal-organic frameworks (MOFs) can be expanded to include effective separations of Xe/Kr binary gas mixtures. The MFM family of copper paddlewheel-based, isoreticular MOF... Read More about Computational Predictions for Effective Separation of Xenon/Krypton Gas Mixtures in the MFM Family of Metal-Organic Frameworks.

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., Stamm, B., Mann, I., & 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.