Publicacións en colaboración con investigadores/as de Universidad Nacional del Sur (29)

2020

  1. Why are MoS2 monolayers not a good catalyst for the oxygen evolution reaction?

    Applied Surface Science, Vol. 528

2019

  1. A DFT study of H2 adsorption on Pdn/SnO2 (110) surfaces (n = 1−10)

    European Physical Journal B, Vol. 92, Núm. 5

  2. Ruthenium decorated single walled carbon nanotube for molecular hydrogen storage: A first-principle study

    International Journal of Hydrogen Energy, Vol. 44, Núm. 16, pp. 8376-8383

2018

  1. Comparison of standard DFT and Hubbard-DFT methods in structural and electronic properties of TiO 2 polymorphs and H-titanate ultrathin sheets for DSSC application

    Applied Surface Science, Vol. 428, pp. 118-123

  2. Hydrogen titanate nanotubes for dye sensitized solar cells applications: Experimental and theoretical study

    Materials Research Bulletin, Vol. 106, pp. 40-48

  3. Molybdenum incorporation on AB2 alloys-Part II. On the synergetic effects of Laves and non-Laves phases

    Journal of Alloys and Compounds, Vol. 737, pp. 530-535

2017

  1. A DFT + U study on structural, electronic, vibrational and thermodynamic properties of TiO2 polymorphs and hydrogen titanate: Tuning the hubbard ‘U-term’

    Journal of Physics Communications, Vol. 1, Núm. 5

  2. Hydrogen divacancy diffusion: A new perspective on H migration in MgH2 materials for energy storage

    Physical Chemistry Chemical Physics, Vol. 19, Núm. 2, pp. 1174-1180

  3. Theoretical study of new potential semiconductor surfaces performance for dye sensitized solar cell usage: TiO2-B (001), (100) and H2Ti3O7 (100)

    Applied Surface Science, Vol. 426, pp. 1182-1189

2016

  1. A microscopic level insight into Pt doped TiZn (001) surface for hydrogen energy storage usage

    RSC Advances, Vol. 6, Núm. 77, pp. 73566-73575

  2. Improvement of Hydrogen Vacancy Diffusion Kinetics in MgH2 by Niobium- and Zirconium-Doping for Hydrogen Storage Applications

    Journal of Physical Chemistry C, Vol. 120, Núm. 9, pp. 4806-4812

2015

  1. Hydrogen Adsorption and Associated Electronic and Magnetic Properties of Rh-Decorated (8,0) Carbon Nanotubes Using Density Functional Theory

    Journal of Physical Chemistry C, Vol. 119, Núm. 23, pp. 13238-13247

2014

  1. A DFT study of cyclopropane adsorption on Pt(1 1 1). Electronic structure and bonding

    Applied Surface Science, Vol. 303, pp. 324-330

  2. A DFT study of dopant (Zr, Nb) and vacancies on the dehydrogenation on MgH2 (001) surface

    International Journal of Hydrogen Energy, Vol. 39, Núm. 4, pp. 1732-1739

  3. A theoretical study of the effect of Zr-, Nb-doped and vacancy-like defects on H desorption on MgH2 (110) surface

    Journal of Physical Chemistry C, Vol. 118, Núm. 8, pp. 4231-4237

  4. Density functional study of acrolein adsorption on Pt (111)

    Vacuum, Vol. 99, pp. 259-264

  5. Electronic structure and bonding of small Pd clusters on stoichiometric and reduced SnO2(110) surfaces

    Vacuum, Vol. 106, pp. 86-93

  6. The influence of pre-adsorbed Pt on hydrogen adsorption on B2 FeTi(111)

    International Journal of Hydrogen Energy

  7. Theoretical study of hydrogen adsorption on Ru-decorated (8,0) single-walled carbon nanotube

    Journal of Physical Chemistry C, Vol. 118, Núm. 48, pp. 27672-27680

2013

  1. On the perfect MgH2(-Nb,-Zr) systems and the influence of vacancy-like defects on their structural properties. A self-consistent first principle calculations study of the electron and positron parameters

    Journal of Alloys and Compounds, Vol. 556, pp. 188-197