Sergey Kozlov, PhD

Research Scientist

Research Scientist


Research Interests

I employ computational chemistry methods to study various solid-state materials with interesting catalytic properties, such as metal-organic frameworks, transition metal nanoparticles, size-selected nanoclusters, and oxyhydroxide electrocatalysts.

Selected Publications

  • In-operando elucidation of bimetallic CoNi nanoparticles during high-temperature CH4/CO2 reaction
    B. AlSabban, L. Falivene, S. Kozlov, A. Aguilar-Tapia, S. Ould-Chikh, J. Hazemann, L. Cava...
    Applied Catalysis B: Environmental, 213, pp. 177-189, (2017)
  • Doping-Induced Anisotropic Self-Assembly of Silver Icosahedra in [Pt2Ag23Cl7(PPh3)10] Nanoclusters
    M.S. Bootharaju, S.M. Kozlov, Z. Cao, M. Harb, N.i Maity, A. Shkurenko, M.R. Parida, M.N. ...
    DOI: 10.1021/jacs.6b11875, (2017)
  • Counting electrons on supported nanoparticles
    Y. Lykhach, S. M. Kozlov, T. Skála, A. Tovt, V. Stetsovych, N. Tsud, F. Dvorák, V. Johánek...
    Nature Materials, 15, 284-289, (2016)
  • How Absorbed Hydrogen Affects the Catalytic Activity of Transition Metals
    H. A. Aleksandrov, S. M. Kozlov, S. Schauermann, G. N. Vayssilov, K. M. Neyman
    Angewandte Chemie International Edition, 53, 13371-13375, (2014)
  • Insights from Methane Decomposition on Nanostructured Palladium
    S. M. Kozlov, K. M. Neyman
    Journal of Catalysis, 337, 111121, (2016)
  • How to Determine Accurate Chemical Ordering in Several Nanometer Large Bimetallic Crystallites from Electronic Stru...
    S. M. Kozlov, G. Kovács, R. Ferrando, K. M. Neyman
    Chemical Science, 6, 3868-3880, (2015)
  • Formation of one-dimensional electronic states along the step edges of CeO2 (111)
    N. Nilius, S. M. Kozlov, J.-F. Jerratsch, M. Baron, X. Shao, F. Viñes, S. Shaikhutdinov, K...
    ACS Nano, 6, 1126-1133, (2012)
  • Bulk Properties of Transition Metals: A Challenge for the Design of Universal Density Functionals
    P. Janthon, S. (A.) Luo, S. M. Kozlov, F. Viñes, J. Limtrakul, D. G Truhlar, F. Illas
    Journal of Chemical Theory and Computation, 10, 38323839, (2014)
  • Band gap engineering of graphene by physisorbed adsorbates
    S. M. Kozlov, F. Viñes, A. Görling
    Advanced Materials, 23, 2638-2643, (2011) 


  • Ph.D., Chemistry, University of Barcelona, Barcelona, Spain, 2015                                                      
  • M.Sc., Physics, Novosibirsk State University, Novosibirsk, Russia, 2009
  • B.Sc., Physics, Novosibirsk State University, Novosibirsk, Russia, 2007

Professional Profile

  • 2016–now: Postdoctoral fellow, KAUST, Thuwal, Saudi Arabia
  • 2014-2016: Postdoctoral researcher, University of Barcelona, Barcelona, Spain
  • 2010-2014: PhD researcher, University of Barcelona, Barcelona, Spain
  • 2010: Research assistant, University of Erlangen-Nürnberg, Erlangen, Germany

KAUST Affiliations

KAUST Catalysis Center (KCC)
Division of Physical Sciences and Engineering (PSE)

Research Interests Keywords

Computational chemistry Heterogeneous catalysis DFT