Stamatakis Research Group

Multiscale Computational Catalysis & Materials Science

Cover art for the January 2015 issue of Catalysis Science and Technology. Cover art for the September 20, 2018 issue of The Journal of Physical Chemistry Letters. Cover art for the April 11, 2019 issue of The Journal of Physical Chemistry C. Cover art for the January 17, 2020 issue of ACS Catalysis. Cover art for the September 7, 2020 issue of Catalysis Science and Technology.

Journal Articles

A comprehensive list of all the papers published by our group (as well as some older papers by Michail) can be found below. Each “doi” link points to the respective article on the website of the Journal it was published. If you do not have access to these Journals, you can download the article of interest from UCL Discovery (the publications repository of UCL), by following the corresponding link. Note, however, that certain publishers impose an embargo period, so not all of our papers can be obtained from UCL Discovery at the moment.

2021

Methoxy and formaldehyde coupling on gold.

Transition state for the coupling of
methoxy and formaldehyde on gold.

  • Papanikolaou, K. G. and M. Stamatakis (2021). “The Catalytic Decomposition of Nitrous Oxide and the NO + CO Reaction over Ni/Cu Dilute and Single Atom Alloy Surfaces: First-principles Microkinetic Modelling”. Catalysis Science and Technology Accepted. (doi: 10.1039/D1CY00011J)
  • Réocreux, R., Fampiou, I. and M. Stamatakis (2020). “The role of oxygenated species in the catalytic self-coupling of MeOH on O pre-covered Au(111)”. Faraday Discussions Accepted. (doi: 10.1039/C9FD00134D) Get manuscript from UCL Discovery.
  • Darby, M. T. and M. Stamatakis (2021). “Single-Atom Alloys for the Electrochemical Oxygen Reduction Reaction”. ChemPhysChem 22: 499-508. (doi: 10.1002/cphc.202000869) Get manuscript from UCL Discovery.
  • Apostolopoulou, M., Stamatakis, M., Striolo, A., Dusterhoft, R., Hull, R and R. Day (2021). “A Novel Modeling Approach to Stochastically Evaluate the Impact of Pore Network Geometry, Chemistry and Topology on Fluid Transport”. Transport in Porous Media 136: 495-520. (doi: 10.1007/s11242-020-01522-w) Get manuscript from UCL Discovery.

2020

2019

  • Réocreux, R., Uhlman, M., Thuening, T., Kress, P., Hannagan, R., Stamatakis, M. and E. C. H. Sykes (2019). “Efficient and Selective Carbon-Carbon Coupling on Coke-Resistant PdAu Single-Atom Alloys”. Chemical Communications 55: 15085-15088. (doi: 10.1039/C9CC07932G) Get manuscript from UCL Discovery.
  • Apostolopoulou, M., Simoes Santos, M., Hamza, M., Bui, T., Economou, I. G., Stamatakis, M. and A. Striolo (2019). “Quantifying Pore Width Effects on Diffusivity via a Novel 3D Stochastic Approach with Input from Atomistic Molecular Dynamics Simulations”. Journal of Chemical Theory and Computation 15(12): 6907-6922. (doi: 10.1021/acs.jctc.9b00776) Get manuscript from UCL Discovery.
  • Chen, B. W. J., Stamatakis, M. and M. Mavrikakis (2019). “Kinetic Isolation between Turnovers on Au18 Nanoclusters: Formic Acid Decomposition One Molecule at a Time”. ACS Catalysis 9(10): 9446-9457. (doi: 10.1021/acs.jpcc.9b01213) Get manuscript from UCL Discovery.
  • Darby, M. T., Lucci, F. R., Marcinkowski, M. D., Therrien, A., Michaelides, A., Stamatakis, M. and E. C. H. Sykes (2019). “Carbon Monoxide Mediated Hydrogen Release from PtCu Single-Atom Alloys: The Punctured Molecular Cork Effect”. The Journal of Physical Chemistry C 123(16): 10419-10428. (doi: 10.1021/acs.jpcc.9b01213) Get manuscript from UCL Discovery.
  • Papanikolaou, K. G., Darby, M. T. and M. Stamatakis (2019). “CO-Induced Aggregation and Segregation of Highly Dilute Alloys: A Density Functional Theory Study”. The Journal of Physical Chemistry C 123(14): 9128-9138. (doi: 10.1021/acs.jpcc.9b00649) Get manuscript from UCL Discovery.
  • Apostolopoulou, M., Dusterhoft, R., Day, R., Stamatakis, M., Coppens, M.-O. and A. Striolo (2019). “Estimating permeability in shales and other heterogeneous porous media: Deterministic vs. stochastic investigations”. International Journal of Coal Geology 205: 140-154. (doi: 10.1016/j.coal.2019.02.009) Get manuscript from UCL Discovery.
Theory, surface science and catalysis in synergy.

Synergy between theory and experiment
in predicting single-atom alloys
that break linear scaling.

2018

2017

CO oxidation reaction on Pt(111).

Decomposing the factors shaping apparent CO oxidation kinetics on Pd(111).

2016

  • Teixeira, I. F., Lo, B. T. W., Kostetskyy, P., Stamatakis, M., Ye, L., Tang, C. C., Mpourmpakis, G., and S. C. E. Tsang (2016). “A New Facilitated Process of Biomass-Derived Furans to p-Xylene with Ethanol over Zeolite”. Angewandte Chemie International Edition, 55(42): 13061-13066. (doi: 10.1002/anie.201604108) Get manuscript from UCL Discovery.
  • Campbell, C., Bowker, M., Stamatakis, M., Hutchings, G., Davies, P., Earley, J., Howard, M., Garrett, B., Oloye, F., Gross, E., et al. (2016). “Bridging model and real catalysts: general discussion”. Faraday Discussions, 188: 565-589. (doi: 10.1039/C6FD90017H)
  • Campbell, C., van Santen, R., Stamatakis, M., Collis, N., Freund, H.-J., Plaisance, C., Sauer, J., Garrett, B., Gross, E., et al. (2016). “Catalyst design from theory to practice: general discussion”. Faraday Discussions, 188: 279-307. (doi: 10.1039/C6FD90016J)
  • Wang, Z.-T., Darby, M. T., Therrien, A. J., El-Soda, M., Michaelides, A., Stamatakis, M., and E. C. H. Sykes (2016). “Preparation, Structure, and Surface Chemistry of Ni-Au Single Atom Alloys”. The Journal of Physical Chemistry C, 120: 13574-13580. (doi: 10.1021/acs.jpcc.6b03473) Get manuscript from UCL Discovery.
  • Stamatakis, M. and S. Piccinin (2016). “Rationalising the relation between adlayer structure and observed kinetics in catalysis”. ACS Catalysis, 6: 2105-2111. (doi: 10.1021/acscatal.5b02876) Get manuscript from UCL Discovery.
  • Lucci, F. R., Darby, M. T., Mattera, M. F. G., Ivimey, C. J., Therrien, A. J., Michaelides, A., Stamatakis, M. and E. C. H. Sykes (2016). “Controlling Hydrogen Activation, Spillover, and Desorption with Pd-Au Single Atom Alloys”. The Journal of Physical Chemistry Letters, 7: 480-485. (doi: 10.1021/acs.jpclett.5b02400) Get manuscript from UCL Discovery.

2015

2014

2013

Potential energy surface for a reaction event.

An elementary reaction viewed as barrier-crossing on a potential energy surface.

2012

2011

2010

Surface plot of LacY permease stationary potential.

Comparison of bistable regimes for deterministic and stochastic lac operon models.

2006-2009

Book Chapters

2020

  • Papanikolaou, K. G. and M. Stamatakis (2020). “Chapter 7 - Toward the accurate modeling of the kinetics of surface reactions using the kinetic Monte Carlo method” in Grammatikopoulos, P. (Ed.), Computational Modelling of Nanomaterials, Amsterdam, Netherlands: Elsevier. (doi: 10.1016/B978-0-12-821495-4.00007-5).

2016

  • Darby, M. T., Piccinin, S. and M. Stamatakis (2016). “Chapter 4: First principles-based kinetic Monte Carlo simulation in catalysis” in Kasai, H. and M. C. S. E. Escaño (Eds.), Physics of Surface, Interface and Cluster Catalysis, Bristol, UK: IOP Publishing. (doi: 10.1088/978-0-7503-1164-9ch4).

Selected Conference Papers

2019

  • Inyang, U., Cortez-Montalvo, J., Dusterhoft, R., Apostolopoulou, M., Striolo, A. and M. Stamatakis (2019). “A Kinetic Monte Carlo Study to Investigate the Effective Permeability and Conductivity of Microfractures within Unconventional Reservoirs”. SPE Oklahoma City Oil and Gas Symposium, 9-10 April, Oklahoma City, Oklahoma, USA. Doc. ID: SPE-195220-MS (doi: 10.2118/195220-MS)