Stamatakis Research Group

Multiscale Computational Catalysis & Materials Science

Publications

We disseminate our research as broadly as possible, and to facilitate science communication, we also create artwork, featured in (among others) covers of journal issues. Below you can find key publications from our work.

Cover art for the January 4, 2022 issue of Accounts of Chemical Research. Cover art for the September 7, 2020 issue of Catalysis Science & Technology. Cover art for the 11 May 2023 issue of The Journal of Physical Chemistry C. Cover art for the 21 June 2023 issue of Nanoscale Advances. Cover art for the March 28, 2018 issue of The Journal of Physical Chemistry Letters.

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.

2025

  • Yadavalli, S. S., Jones, G., Fonte, C. and M. Stamatakis (2025). “Elucidating the Role of Potassium in Methane Steam Reforming using First-Principles-Based Kinetic Monte Carlo Simulations”. Journal of Catalysis, 448: 116203. (doi: 10.1016/j.jcat.2025.116203)
  • Radford, A., Szalay, D., Chen, Q., Ying, M., Luo, M., Pan, X., Stamatakis, M., Li, Y., Wu, C. and S. C. E. Tsang (2025). “Untangling the Mechanisms in Magneto-Electrocatalytic Oxygen Evolution”. Small, 2412852: 1-13. (doi: 10.1002/smll.202412852)
  • Savva, G. D. and M. Stamatakis (2025). “Tackling the Temporal Stiffness of Kinetic Monte Carlo Simulations of Well-Mixed Chemical Systems via On-the-Fly Scaling and Cost-Error Optimization”. The Journal of Physical Chemistry A, 129(6): 1726–1740. (doi: 10.1021/acs.jpca.4c05963)
  • Prats, H. and M. Stamatakis (2025). “First-Principles Kinetic Monte Carlo Simulations for Single-Cluster Catalysis: Study of CO2 and CH4 Conversion on Pt/HfC”. ACS Catalysis, 15: 2904–2915. (doi: 10.1021/acscatal.4c07877)
  • Colombi Manzi, E., Stamatakis, M., Di Liberto, G. and G. Pacchioni (2025). “Hydrogen complexes on single-atom alloys: A combined DFT — Kinetic Monte Carlo study”. Surface Science, 754: 122688. (doi: 10.1016/j.susc.2024.122688)

2024

  • Berger, F., Schumann, J., Réocreux, R., Stamatakis, M. and A. Michaelides (2024). “Bringing Molecules Together: Synergistic Coadsorption at Dopant Sites of Single Atom Alloys”. Journal of the American Chemical Society, 146(41): 28119-28130. (doi: 10.1021/jacs.4c07621)
  • Prats, H. and M. Stamatakis (2024). “Transition Metal Carbides as Supports for Catalytic Metal Particles: Recent Progress and Opportunities”. The Journal of Physical Chemistry Letters, 15: 3450-3460. (doi: 10.1021/acs.jpclett.3c03214)
  • Schumann, J., Stamatakis, M., Michaelides, A. and R. Réocreux (2024). “Ten-electron count rule for the binding of adsorbates on single-atom alloy catalysts”. Nature Chemistry, 16: 749-754. (doi: 10.1038/s41557-023-01424-6)
A new 10-electron rule for single atom alloy catalysts design.

A newly established 10-electron rule rationalises trends in binding energies of adsorbates on single-atom alloys and will aid in the design of these catalysts.

2023

  • Li, W., Madan, S. E., Réocreux, R. and M. Stamatakis (2023). “Elucidating the Reactivity of Oxygenates on Single-Atom Alloy Catalysts”. ACS Catalysis, 13: 15851-15868. (doi: 10.1021/acscatal.3c03954)
  • Benson, R. L., Yadavalli, S. S. and M. Stamatakis (2023). “Speeding up the Detection of Adsorbate Lateral Interactions in Graph-Theoretical Kinetic Monte Carlo Simulations”. The Journal of Physical Chemistry A, 127: 10307-10319. (doi: 10.1021/acs.jpca.3c05581)
  • Hannagan, R. T., Lam, H. Y., Réocreux, R., Wang, Y., Dunbar, A., Lal, V., Çınar, V., Chen. Y., Deshlahra. P., Stamatakis., M., Eagan, N. M. and E. C. H. Sykes (2023). “Investigating Spillover Energy as a Descriptor for Single-Atom Alloy Catalyst Design”. The Journal of Physical Chemistry Letters, 14: 10561-10569. (doi: 10.1021/acs.jpclett.3c02551)
  • Prats, H. and M. Stamatakis (2023). “Breaking linear scaling relationships with transition metal carbides”. Catalysis Science & Technology, 13: 4635-4639. (doi: 10.1039/D3CY00863K)
  • Phan, A., Stamatakis, M., Koh, C. A. and A. Striolo (2023). “Macroscopic Insights on Clathrate Hydrate Growth from Non-Equilibrium Molecular Dynamics Simulations”. Journal of Colloid and Interface Science, 649: 185-193. (doi: 10.1016/j.jcis.2023.06.032)
  • Prats, H. and M. Stamatakis (2023). “Stability and reactivity of metal nanoclusters supported on transition metal carbides”. Nanoscale Advances, 5: 3214-3224. (doi: 10.1039/D3NA00231D)
  • Pineda, M., Phan, A, Koh, C. A., Striolo, A. and M. Stamatakis (2023). “Stochastic Cellular Automata Modeling of CO2 Hydrate Growth and Morphology”. Crystal Growth & Design, 23(6): 4222-4239. (doi: 10.1021/acs.cgd.3c00045)
Spiral wave formation in a simulation of the Brusselator system on a lattice with 16 million sites, distributed over 625 MPI processes.

Spiral wave formation in a simulation of the Brusselator system on a lattice with 16 million sites, distributed over 625 MPI processes.

  • Savva, G. D., Benson, R. L., Christidi, I.-A. and M. Stamatakis (2023). “Exact distributed kinetic Monte Carlo simulations for on-lattice chemical kinetics: lessons learnt from medium- and large-scale benchmarks”. Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, 381(2250): 20220235. (doi: 10.1098/rsta.2022.0235)
  • Yadavalli, S. S., Jones, G., Benson, R. L. and M. Stamatakis (2023). “Assessing the Impact of Adlayer Description Fidelity on Theoretical Predictions of Coking on Ni(111) at Steam Reforming Conditions”. The Journal of Physical Chemistry C, 127(18): 8591–8606. (doi: 10.1021/acs.jpcc.3c02323)
  • Ng, B. K. Y., Wong, C. C. Y., Niu, W., Prats, H., Li, Y., Ho, B., Kuo, W. C. H., Taylor, R. A., Taniya, K., Wei, Q., Li, M., Stamatakis, M. and E. Tsang (2023). “Molecular Layer-by-layer Re-stacking of MoS2-In2Se3 by Electrostatic means: Assembly of a New Layered Photocatalyst”. Materials Chemistry Frontiers, 7: 937-945. (doi: 10.1039/D2QM01095J)
  • Savva, G. D., Benson, R. L., Christidi, I.-A. and M. Stamatakis (2023). “Large-scale benchmarks of the Time-Warp/Graph-Theoretical Kinetic Monte Carlo approach for distributed on-lattice simulations of catalytic kinetics”. Physical Chemistry Chemical Physics, 25: 5468-5478. (doi: 10.1039/D2CP04424B)

2022

  • Schumann, J., Stamatakis, M., Michaelides, A. and R. Réocreux (2022). “Reactivity of Single-Atom Alloys as Easy as Counting to Ten”. ChemRxiv. (doi: 10.26434/chemrxiv-2022-d5hhf)
  • Xu, R., Kang, L., Papanikolaou, K. G., Wang, B., Marlow, S., He, Q., Zhang, P., Wang, J., Brett, D. J. L., Stamatakis, M. and F. R. Wang (2022). “Improving the ORR performance by enhancing the Pt oxidation resistance”. Journal of Catalysis, 416: 311-321. (doi: 10.1016/j.jcat.2022.10.025)
  • Phan, A., Stamatakis, M., Koh, C. A. and A. Striolo (2022). “Wetting Properties of Clathrate Hydrates in the Presence of Polycyclic Aromatic Compounds: Evidence of Ion-Specific Effects”. The Journal of Physical Chemistry Letters, 13(34): 8200-8206. (doi: 10.1021/acs.jpclett.2c01846) Get manuscript from UCL Discovery.
  • Réocreux, R., Sykes, E. C. H., Michaelides, A. and M. Stamatakis (2022). “Stick or Spill? Scaling Relationships for the Binding Energies of Adsorbates on Single-Atom Alloy Catalysts”. The Journal of Physical Chemistry Letters, 13(31): 7314-7319. (doi: 10.1021/acs.jpclett.2c01519) Get manuscript from UCL Discovery.
  • Wang, Y., Schumann, J., Happel, E. E., Çınar, V., Sykes, E. C. H., Stamatakis, M., Michaelides, A. and R. T. Hannagan (2022). “Observation and Characterization of Dicarbonyls on a RhCu Single-Atom Alloy”. The Journal of Physical Chemistry Letters, 13(27): 6316-6322. (doi: 10.1021/acs.jpclett.2c01596)
  • Peña-Torres, A., Ali, A., Stamatakis, M. and H. Jónsson (2022). “Indirect Mechanism of Au adatom Diffusion on the Si(100) Surface”. Physical Review B, 105: 205411. (doi: 10.1103/PhysRevB.105.205411) Get preprint from arXiv.
  • Han, E., Fang, W., Stamatakis, M., Richardson, J. O. and J. Chen (2022). “Quantum Tunnelling Driven H2 Formation on Graphene”. The Journal of Physical Chemistry Letters, 13: 3173-3181. (doi: 10.1021/acs.jpclett.2c00520)
  • Pineda, M. and M. Stamatakis (2022). “Kinetic Monte Carlo simulations for heterogeneous catalysis: Fundamentals, current status and challenges”. The Journal of Chemical Physics, 156(12): 120902. (doi: 10.1063/5.0083251) Get manuscript from UCL Discovery.
  • Phan, A., Stoner, H. M., Stamatakis, M., Koh, C. A. and A. Striolo (2022). “Surface Morphology Effects on Clathrate Hydrate Wettability”. Journal of Colloid and Interface Science, 611: 421-431. (doi: 10.1016/j.jcis.2021.12.083) Get manuscript from UCL Discovery.
  • Hannagan, R. T., Wang, Y., Réocreux, R., Schumann, J., Stamatakis, M. and E. C. H. Sykes (2022). “Tuning the Product Selectivity of Single-Atom Alloys by Active Site Modification”. Surface Science, 717: 121990. (doi: 10.1016/j.susc.2021.121990)
  • Prats, H. and M. Stamatakis (2022). “Atomistic and electronic structure of metal clusters supported on transition metal carbides: implications for catalysis”. Journal of Materials Chemistry A, 10: 1522-1534. (doi: 10.1039/D1TA08468B) Get manuscript from UCL Discovery.
Studies of electronic structure, stability, adsorption and reactivity towards in silico design of single atom alloys.

Computational studies guide the
design of single atom alloy catalysts.

  • Réocreux, R. and M. Stamatakis (2022). “One Decade of Computational Studies on Single-Atom Alloys: Is In Silico Design within Reach?”. Accounts of Chemical Research, 55(1): 87–97. (doi: 10.1021/acs.accounts.1c00611)
  • Ravipati, S., Savva, G. D., Christidi, I. A., Guichard, R., Nielsen, J., Réocreux, R. and M. Stamatakis (2022). “Coupling the Time-Warp algorithm with the Graph-Theoretical Kinetic Monte Carlo framework for distributed simulations of heterogeneous catalysts”. Computer Physics Communications, 270: 108148. (doi: 10.1016/j.cpc.2021.108148) Get manuscript from UCL Discovery.

2021

  • Schumann, J., Bao, Y., Hannagan, R. T., Sykes, E. C. H., Stamatakis, M. and A. Michaelides (2021). “Periodic trends in adsorption energies around single-atom alloy active sites”. The Journal of Physical Chemistry Letters, 12(41): 10060-10067. (doi: 10.1021/acs.jpclett.1c02497)
  • Phan, A., Stamatakis, M., Koh, C. A. and A. Striolo (2021). “Correlating Antiagglomerant Performance with Gas Hydrate Cohesion”. ACS Applied Materials & Interfaces, 13: 40002-40012. (doi: 10.1021/acsami.1c06309)
  • Yadavalli, S. S., Jones, G. and M. Stamatakis (2021). “DFT Benchmark Studies on Representative Species and Poisons of Methane Steam Reforming on Ni(111)”. Physical Chemistry Chemical Physics, 23: 15601-15612. (doi: 10.1039/D1CP00862E) Get manuscript from UCL Discovery.
  • Hannagan, R. T., Giannakakis, G., Réocreux, R., Schumann, J., Finzel, J., Wang, Y., Michaelides, A., Deshlahra, P., Christopher, P., Flytzani-Stephanopoulos, M., Stamatakis, M. and E. C. H. Sykes (2021). “First-principles design of a single-atom–alloy propane dehydrogenation catalyst”. Science, 372(6549): 1444-1447. (doi: 10.1126/science.abg8389) Get manuscript from UCL Discovery.
  • 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 & Technology, 11: 3681-3696. (doi: 10.1039/D1CY00011J) Get manuscript from UCL Discovery.
  • Anand, M., Beale, A. M., Boronat, M., Bowker, M., ... Réocreux, R., ... Stamatakis, M., et al. (2021). “Advanced approaches: general discussion”. Faraday Discussions, 229: 378-421. (doi: 10.1039/d1fd90032c)
  • Anand, M., Baletto, F., Bugaev, A., Catlow, R., ... Réocreux, R., ... Stamatakis, M., et al. (2021). “Theory: general discussion”. Faraday Discussions, 229: 131-160. (doi: 10.1039/D1FD90030G)
Methoxy and formaldehyde coupling on gold.

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

2020

  • Wang, Y., Papanikolaou, K. G., Hannagan, R. T., Patel, D. A., Balema, T. A., Cramer, L. A., Kress, P. L., Stamatakis, M. and E. C. H. Sykes (2020). “Surface facet dependence of competing alloying mechanisms”. The Journal of Chemical Physics, 153(24): 244702. (doi: 10.1063/5.0034520) Get manuscript from UCL Discovery.
Ethyl hydrogenation versus dehydrogenation on Pt/Cu.

Elucidating the competition between hydro- versus dehydro-genation of
ethyl on Pt/Cu single-atom alloy.

Ni atom aggregation in Ni/Cu.

Predicting the surface ensemble of Ni atoms in Ni/Cu alloys from first principles.

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.

2018

Theory, surface science and catalysis in synergy.

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

2017

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). “From Biomass-Derived Furans to Aromatics 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.
CO oxidation reaction on Pt(111).

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

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)