Alvaro Posada-Borbón

Credentials: Ph.D. in Materials Science, Chalmers University of Technology

Position title: Postdoctoral Researcher


Phone: he/him/his



I was born in northwestern Mexico, in Hermosillo, Sonora. I received a bachelor’s degree in Physics from Universidad de Sonora (University of Sonora) in December 2013. In June 2016 I got a MSc. in Applied Physics from Chalmers University of Technology. In March 2021, I received a Ph.D. in Materials Science, also from Chalmers. I joined the University of Wisconsin-Madison in September 2021, after a short postdoc at Chalmers/Lund University. At UW-Madison I joined three groups simultaneously, Zavala-Van Lehn-Mavrikakis. My expertise is on first principles-based catalysis and surface science. I am fluent in Spanish and English, and (on a good day) I can communicate in basic Swedish.


I am interested in research in computational chemistry and computational physics from first principles (DFT) applied to heterogeneous catalysis and surface science. Particularly, I am interested in research for the catalytic production of renewable fuels, water remediation and pollution control. My current position aims at helping to bridge four research areas (experiment, molecular dynamic simulation, machine learning analysis and first-principles investigations) towards the development of pollution control sensors.


  1. Sanders-Gutierrez, O. A., Luna-Valenzuela, A., Posada-Borbón, A., Schön, J. C., and Posada-Amarillas, A. (2022). Molecular dynamics and DFT study of 38-atom coinage metal clusters. Comput. Mater. Sci., 201, 110908.
  2. Posada-Borbón, A. and Grönbeck, H. (2021). A First-Principles-Based Microkinetic Study of CO2 Reduction to CH3OH over In2O3(110). ACS Catal., 11, 9996–10006.
  3. Posada-Borbón, A., Bosio, N., & Grönbeck, H. (2021). On the signatures of oxygen vacancies in o 1s core level shifts. Surf. Sci., 705, 121761.
  4. Posada-Borbón, A., & Grönbeck, H. (2020). Hydrogen adsorption on In2O3(111) and In2O3(110). Phys.Chem.Chem.Phys., 22, 16193–16202.
  5. Posada-Borbón, A., & Grönbeck, H. (2019). CO2 adsorption on hydroxylated In2O3(110). Phys.Chem.Chem.Phys., 21(39), 21698–21708.
  6. Tal, A. A., Posada-Borbón, A., Grönbeck, H. J., & Abrikosov, I. A. (2019). Correlation between Ethylene Adsorption Energies and Core-Level Shifts for Pd Nanoclusters. J. Phys. Chem. C, 123(4), 2544–2548.
  7. Hagman, B., Posada-Borbón, A., Schaefer, A., Shipilin, M., Zhang, C., Merte, L. R., Hellman, A., Lundgren, E., Grönbeck, H., & Gustafson, J. (2018). Steps Control the Dissociation of CO2 on Cu(100). J.Am. Chem. Soc., 140(40), 12974–12979.
  8. Luque-Ceballos, J. C., Posada-Borbón, A., Herrera-Urbina, R., Aceves, R., Octavio Juarez-Sanchez, J., & Posada-Amarillas, A. (2018). A theoretical study on the geometry and spectroscopic properties of ground-state and local minima isomers of (CuS)(n=2-6) clusters. Physica E Low Dimens. Syst. Nanostruct., 97, 1–7.
  9. Posada-Borbón, A., Hagman, B., Schaefer, A., Zhang, C., Shipilin, M., Hellman, A., Gustafson, J., & Grönbeck, H. (2018). Initial oxidation of Cu(100) studied by X-ray photo-electron spectroscopy and density functional theory calculations. Surf. Sci., 675, 64–69.
  10. Posada-Borbón, A., Heard, C. J., & Grönbeck, H. (2017). Cluster Size Effects in Ethylene Hydrogenation over Palladium. J. Phys. Chem. C, 121, 10870–10875.
  11. Posada-Borbón, A., & Posada-Amarillas, A. (2015). Theoretical DFT study of homonuclear and binary transition-metal dimers. Chem. Phys. Lett., 618, 66–71.