All Stories

  1. Atomistic insights from DFT calculations into the catalytic properties on ceria-lanthanum clusters for methane activation

    Article • The Journal of Chemical Physics, June 2024, American Institute of Physics

    Juarez L. F. Da Silva

  2. Theoretical investigation of (La4O6)n, (La2Ce2O7)n, and (Ce4O8)n nanoclusters (n = 10, 18): Temperature effects and O-vacancy formation

    Article • The Journal of Chemical Physics, May 2024, American Institute of Physics

    Juarez L. F. Da Silva

  3. Ab initio study of the adsorption properties of CO2 reduction intermediates: The effect of Ni5Ga3 alloy and the Ni5Ga3/ZrO2 interface

    Article • The Journal of Chemical Physics, June 2022, American Institute of Physics

    Juarez L. F. Da Silva

  4. Ab initio investigation of the role of the d-states on the adsorption and activation properties of CO2 on 3d, 4d, and 5d transition-metal clusters

    Article • The Journal of Chemical Physics, March 2022, American Institute of Physics

    Juarez L. F. Da Silva

  5. Ab initio investigation of the atomistic descriptors in the activation of small molecules on 3d transition-metal 13-atom clusters: The example of H2, CO, H2O, and CO2

    Article • The Journal of Chemical Physics, December 2019, American Institute of Physics

    Juarez L. F. Da Silva

  6. Thermodynamic properties of 55-atom Pt-based nanoalloys: Phase changes and structural effects on the electronic properties

    Article • The Journal of Chemical Physics, November 2019, American Institute of Physics

    Juarez L. F. Da Silva

  7. Ab initio investigation of the formation of ZrO2-like structures upon the adsorption of Zrn on the CeO2(111) surface

    Article • The Journal of Chemical Physics, December 2018, American Institute of Physics

    Juarez L. F. Da Silva, Yohanna Seminovski, Rafael Costa-Amaral

  8. The role of charge transfer in the oxidation state change of Ce atoms in the TM13–CeO2(111) systems (TM = Pd, Ag, Pt, Au): a DFT + U investigation

    Article • Physical Chemistry Chemical Physics, January 2015, Royal Society of Chemistry

    Juarez L. F. Da Silva, Yohanna Seminovski

  9. The role of the CO adsorption on Pt monolayers supported on flat and stepped Au surfaces: a density functional investigation

    Article • RSC Advances, January 2014, Royal Society of Chemistry

    Juarez L. F. Da Silva