The Modeling for Theoretical Catalysis Group conducts research into surface chemistry/ physics and fundamentals of catalytic reactions at metal surfaces, metal oxide surfaces and supported oxide and metal catalysts.

Research lines

Modeling of metal/oxide and oxide/oxide supported nanostructured catalysts:

structural, electronic and catalytic properties; modeling and simulation of chemical reactions. Study of the structure and dynamics of oxygen vacancies on surfaces of reducible oxides.


Ganduglia Pirovano, María Verónica – Group leader

Pablo G. Lustemberg – Staff


Oxygen-vacancy dynamics and entanglement with polaron hopping at the reduced CeO2(111) surface

  1. Zhang, Z.-K. Han, G. E. Murgida, M. V. Ganduglia-Pirovano, Y. Gao, Phys. Rev. Lett. 122, 096101 (2019).

DOI: 10.1103/PhysRevLett.122.096101

Direct conversion of methane to methanol on Ni-ceria surfaces: Metal-support interactions and water-enabled catalytic conversion by site blocking

  1. G. Lustemberg, R. M. Palomino, R. A. Gutiérrez, D. C. Grinter, M. Vorokhta, Z. Liu, P. J. Ramírez, V. Matolín, M. V. Ganduglia-Pirovano, S. D. Senanayake, and J. A. Rodriguez, J. Am. Chem. Soc. 140, 7681 –7687 (2018).

DOI: 10.1021/jacs.8b03809

In situ investigation of methane dry reforming on metal/ceria(111) surfaces: Metal-support interactions and the activation of C-H bonds at low temperature

  1. Liu, P. G. Lustemberg, R. A. Gutiérrez, J. J. Carey, R. M. Palomino, M. Vorokhta, D. C. Grinter, P. J. Ramírez, V. Matolín, M. Nolan, M. V. Ganduglia-Pirovano, S. D. Senanayake, and J. A. Rodriguez, Angew. Chem. Int. Ed. 56,13041 –13046 (2017).

Dry reforming of methane on a highly-active Ni-CeO2 catalyst: effects of metal-support interactions on C-H bond breaking

  1. Liu, D. C. Grinter, P. G. Lustemberg, T. Nguyen-Phan, Y. Zhou, S. Luo, I. Waluyo, E. J. Crumlin, D. J. Stacchiola, J. Zhou, J. Carrasco, H. F. Busnengo, M. V. Ganduglia-Pirovano, S. D. Senanayake, and J. A. Rodriguez, Angew. Chem. Int. Ed. 55, 7455-7459 (2016).

DOI: 10.1002/anie.201602489

In-situ and theoretical studies for the dissociation of water on an active Ni/CeO2 catalyst: Importance of strong metal-support interactions for the cleavage of O-H bonds

J. Carrasco, D. López-Durán, Z. Liu, T. Duchoň, J. Evans, S. D. Senanayake, E. J. Crumlin, V. Matolín, J. A. Rodríguez, and M. V. Ganduglia-Pirovano, Angew. Chem. Int. Ed. 54, 3917–3921 (2015).