TOUCAN Towards an Understanding of Catalysis on Nanoalloys

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Publications

2017

1. Ji Chen, Georg Schusteritsch, Chris J. Pickard, Christoph G. Salzmann, and Angelos Michaelides, "Double-Layer Ice from First Principles", Phys. Rev. B, 2017, 95, 094121.
2. Kevin Rossi and Francesca Baletto, "The Effect of Chemical Ordering and Lattice Mismatch on Structural Transitions in Phase Segregating Nanoalloys", Phys. Chem. Chem. Phys., 2017, 19, 110570-11063.
3. Ilker Demiroglu, Kezi Yao, Heider A. Hussain and Roy L. Johnston, "DFT Global Optimization of Gas-Phase Subnanometer Ru-Pt Clusters", J. Phys. Chem. C, 2017, 121, 10773-10780.
4. Kevin Rossi, Tom Ellaby, L. Oliver Paz-Borbon, Ivailo Atanasov, Luca Pavan and Francesca Baletto, "Melting of Large Pt@MgO(100) Icosahedra", J. Phys. Condensed Matter, 2017, 29, 145402.
5. Ilker Demiroglu, Ziyou Li, Laurent Piccolo and Roy L. Johnston, "A DFT Study of Molecular Adsorption on Titania-supported AuRh Nanoalloys", Comput. Theor. Chem., 2017, 1107, 142-151.
6. Christopher J. Heard and Roy L. Johnston, "Global Optimisation Strategies for Nanoalloys" in Binary Clusters: Structure, Bonding and Reactivity (Eds. K. Boggavarapu and M. Nguyen), Challenges and Advances in Computational Chemistry and Physics (Springer, Berlin), 2017, 23, 1-52. [ISBN: 978-3-319-48916-2]

2016

1. Laurent Piccolo, Ziyou Li, Ilker Demiroglu, Florian Moyon, Zere Konuspayeva, Gilles Berhault, Pavel Afanasiev, Williams Lefebvre, Jun Yuan and Roy L. Johnston", "The Structure and Segregation Behaviour of AuRh Nanocatalysts", Sci. Rep., 2016, 6, 35226.
2. Anna L. Gould, Kevin Rossi, C. Richard A. Catlow, Francesca Baletto and Andrew J. Logsdail, "Controlling Structural Transitions in AuAg Nanoparticles through Precise Compositional Design", J. Phys. Chem. Lett., 2016, 7, 4414-4419.
3. Brooke E. Husic, Dmitri Schebarchov and David J. Wales, "Impurity Effects on Solid-Solid Transitions in Atomic Clusters", Nanoscale (HOT Article), 2016, 8, 18326-18340.
4. Florent Calvo, Dmitri Schebarchov and David J. Wales, "Grand and Semigrand Canonical Basin- Hopping", J. Chem. Theory. Comput., 2016, 12, 902-909.
5. Dennis Palagin and Jonathan P. K. Doye, "DNA-Stabilized Ag-Au Bimetallic Clusters: The Effects of Alloying and Embedding on Optical Properties", Phys. Chem. Chem. Phys., 2016, 18, 22311-22322.
6. Heider A. Hussain, Jack B. A. Davis and Roy L. Johnston, "DFT Global Optimisation of Gas-phase and MgO-supported Sub-nanometre AuPd Clusters", Phys. Chem. Chem. Phys., 2016, 18, 26133-26143.
7. Fernando Buendia, Jorge A. Vargas, Marcela R. Beltran, Jack B. A. Davis and Roy L. Johnston, "A Comparative Study of AumRhn (4 <= m+n <= 6) Clusters in the Gas Phase Versus Deposited on (100) MgO", Phys. Chem. Chem. Phys., 2016, 18, 22122-22128.
8. Georg Schusteritsch, Martin Uhrin and Chris J. Pickard, "Single-Layered Hittorf’s Phosphorus: A Wide-Bandgap High Mobility 2D Material", Nano Lett., 2016, 16, 2975-2980.
9. Ji Chen, Georg Schusteritsch, Chris J. Pickard, Christoph G. Salzmann, and Angelos Michaelides, "Two Dimensional Ice from First Principles: Structures and Phase Transitions", Phys. Rev. Lett., 2016, 116, 025501.
10. Ilker Demiroglu, Ziyou Li, Laurent Piccolo and Roy L. Johnston, "A DFT Study of Molecular Adsorption on Au-Rh Nanoalloys", Cat. Sci. Technol. 2016, 6, 6916-6931.
11. Gian Giacomo Asara, L. Oliver Paz-Borbon and Francesca Baletto, "Get in Touch and Keep in Contact: Interface Effect on the Oxygen Reduction Reaction (ORR) Activity for Supported PtNi Nanoparticles", ACS Catalysis, 2016, 6, 4388-4393.
12. Jack B. A. Davis, Sarah L. Horswell and Roy L. Johnston, "Application of a Parallel Genetic Algorithm to the Global Optimization of Gas-Phase and Supported Gold-Iridium Sub-Nanoalloys", J. Phys. Chem. C, 2016, 120, 3759-3765.

2015

1. Luca Pavan, Kevin Rossi and Francesca Baletto, "Metallic Nanoparticles Meet Metadynamics", J. Chem. Phys., 2015, 143, 184304.
2. Georg Schusteritsch, Steven P. Hepplestone and Chris J. Pickard, "First-Principles Structure Determination of Interface Materials: The NixInAs Nickelides", Phys. Rev. B, 2015, 92, 054105.
3. Jack B. A. Davis, Francesca Baletto and Roy L. Johnston, "The Effect of Dispersion Correction on the Adsorption of CO on Metallic Nanoparticles", J. Phys. Chem. A, 2015, 119, 9703-9709.
4. Dmitri Schebarchov and David J. Wales, "Quasi-Combinatorial Energy Landscapes for Nanoalloy Structure Optimisation", Phys. Chem. Chem. Phys., 2015, 17, 28331-28338.
5. Dennis Palagin and Jonathan P.K. Doye, "CO Oxidation Catalysed by Pd-based Bimetallic Nanoalloys", Phys. Chem. Chem. Phys., 2015, 17, 28010-28021.
6. Jack B. A. Davis, Armin Shayeghi, Sarah L. Horswell and Roy L. Johnston, "The Birmingham Parallel Genetic Algorithm and its Application to the Direct DFT Global Optimisation of IrN (N = 10-20) Clusters", Nanoscale, 2015, 7, 14032-14038.
7. Jack B. A. Davis, Sarah L. Horswell, Laurent Piccolo and Roy L. Johnston, "Computational Study of the Adsorption of Benzene and Hydrogen on Palladium-Iridium Nanoalloys"J. Organomet. Chem., 2015, 792, 190-193.
8. Francesca Baletto andf Riccardo Ferrando, "Doped Golden Fullerene Cages", Phys. Chem. Chem. Phys., 2015, 17, 28256-28261.

2014

1. Jack B. A. Davis, Roy L. Johnston, Leonid Rubinovich and Micha Polak, "Comparative modelling of chemical ordering in palladium-iridium nanoalloys", J. Phys. Chem. A., 2014, 118, 208-214.
2. Dmitri Schebarchov and David J. Wales, "Structure Prediction for Multicomponent Materials Using Biminima", Phys. Rev. Lett., 2014, 113, 156102.
3. Dennis Palagin and Jonathan P. K. Doye, "Ni-based Nanoalloys: Towards Thermally Stable Highly Magnetic Materials", J. Chem. Phys , 2014, 141, 214302.
4. Jack B. A. Davis, Sarah L. Horswell, and Roy L. Johnston, "Global Optimization of 8-10 Atom Palladium-Iridium Nanoalloys at the DFT Level", J. Chem. Phys , 2014, 141, 224307.

2013

1. Dmitri Schebarchov and David J. Wales, "Communication: A new paradigm for structure prediction in multicomponent systems", J. Chem. Phys., 2013, 139, 221101.