Dr. Dennis Palagin


Paul Scherrer Institute
Forschungsstrasse 111
5232 Villigen PSI

  • Density Functional Theory (DFT) study of geometrical and electronic properties of clusters and cluster-assembled materials
  • Molecular Dynamics (MD) simulations of thermal properties of nanoalloys
  • Global geometry optimization techniques; ab initio thermodynamics
  • Theoretical catalysis and catalytic materials science; structure and functionalization of zeolites
2016 - present Scientist, leader of the Theoretical Catalysis project, Laboratory for Catalysis and Sustainable Chemistry, Paul Scherrer Institute, Switzerland
2014 - 2016 Postdoc, Physical & Theoretical Chemistry Laboratory, University of Oxford, United Kingdom, with Prof. Jonathan P. K. Doye
2010 - 2013 Ph.D. in Theoretical Chemistry, Technical University Munich, Germany, with Prof. Dr. Karsten Reuter
2005 - 2010 M.Sc. in Physical Chemistry, Belarusian State University, Belarus, with Dr. Vitaly Matulis
  • X. Wang, A. Beck, J. A. van Bokhoven, and D. Palagin, “Thermodynamic insights into strong metal-support interaction of transition metal nanoparticles on titania: simple descriptors for complex chemistry”, J. Mater. Chem. A 9, 4044 (2021). 

Why this paper? By analysing the nature of chemical bonding at the metal/oxide interface, we developed a simple parameter, the Me–Me alloy formation energy, acting as a descriptor for the strength of the interaction between metal substrates and reduced oxide monolayers, and having predictive power towards the conditions under which an overlayer is stable.


  • X. Wang, J. A. van Bokhoven, and D. Palagin, “Atomically dispersed platinum on low index and stepped ceria surfaces: phase diagrams and stability analysis”, Phys. Chem. Chem. Phys. 22, 28 (2020); highlighted in 2019 PCCP HOT Articles; featured on the cover

Why this paper? In this work, we demonstrate how the power of ab initio thermodynamics can be applied best. We construct phase diagrams of the atomically dispersed platinum in PtOx clusters on various ceria surfaces under a range of experimentally relevant conditions, and show how these can be used to predict dynamic restructuring of atomically dispersed platinum catalysts.


  • D. Palagin, V. L. Sushkevich, and J. A. van Bokhoven, “Water Molecules Facilitate Hydrogen Release in Anaerobic Oxidation of Methane to Methanol over Cu/Mordenite”, ACS Catal. 9, 10365 (2019).

Why this paper? In this work, we combine DFT and MD simulations to identify an elusive short-lived [Cu–H] intermediate species and show how it plays a crucial role in the mechanism of the anaerobic methane to methanol conversion reaction.


  • V. L. Sushkevich, D. Palagin, M. Ranocchiari, and J. A. van Bokhoven, “Selective anaerobic oxidation of methane enables direct synthesis of methanol”, Science 356, 523 (2017).

Why this paper? A classical “What if?” question lead to a breakthrough idea of using water as a cheap and efficient three-in-one agent to oxidize the material, stabilize intermediates, and release products.


  • C. Panosetti, K. Krautgasser, D. Palagin, K. Reuter, and R. J. Maurer, “Global Materials Structure Search with Chemically-Motivated Coordinates”, Nano Letters 15, 8044 (2015)

Why this paper? By thinking in terms of chemistry, not mathematics, we proposed an efficient global structure search method, tailored to identify chemically relevant structures.

Please refer to my Google Scholar or ORCID profiles for the full publication list.