Oral presentation: Wednesday 17

• 11:00 – 11:15 – Theoretical-computational study of CsGeX₃ (X=I, Br, Cl) perovskites and their applications for solar cells.

Harry B. Saltos –  saltossanchezh@gmail.com

• 11:15 – 11:30 – Theoretical investigation of the interaction between small molecules (H₂X) and an Al₂C monolayer. Potential applications in heterogeneous catalysis and sensors.

Nahuel Moreno Yalet – nahuel.morenoyalet@ing.unlp.edu.ar

• 11:30 – 11:45 – Ab initio study of thermophysical and mechanical properties of Ni-X (X=In,Sn) intermetallic compounds.

Susana B. Ramos – sbramos@yahoo.com

No oral presentation:

• Coke-free methane steam reforming on Ni-Ceria catalysts: Active sites and reaction pathway

Agustin Salcedo –  asalcedo@fi.uba.ar

• Decomposition of Li₂S in explicit solvent.

Veronica V. Costello – veronicavcostello@gmail.com

• H₂ adsorption and storage on Ni₄ cluster embedded in multivacancy defected graphene. A DFT and thermodynamic study.

Rubén Eduardo Ambrusi – ruben.ambrusi@uns.edu.ar

• Water adsorption on β-PbO₂ : A surface orientation study.

Juan Rafael Gomez Quispe – juan.gomez@ufabc.edu.br

• Hydrogen photoelectrochemistry: Band alignment at the SrTaO₂N/H₂O interface using first principles calculations.

Ruby Bastidas – bastidaruby@gmail.com

• Evaluation of the potentiality of phosphorus doped carbon nitride as protective layer of metallic lithium-sulfur batteries.

Yesica Celeste Villagrán López – cvillagran@exactas.unca.edu.ar

• Substitutional iron (Fe) in 2:1 clays.

Verónica Liz Díaz De Rosa – v.diazderosa@iflp.unlp.edu.ar

• High-throughput search of multiferroic materials within different families of ferroelectrics.

Liz K. Camayo – lkgutiereez@gmail.com

• CO adsorbed on the reduced Pt₁₃/TiO₂ (110) catalyst.

Susana B. Ramos – sbramos@yahoo.com

• DFT modelling of hybrid 2D materials for lithium protection in lithium-sulfur batteries.

Flavia Lobo Maza – felobomaza@exactas.unca.edu.ar

• Probing intercalated transition metal dichalcogenides from ab initio statistical thermodynamic models.

Pedro Ferreira – pedroferreira@usp.br

• Theoretical analysis of the Burstein-Moss shift for n-type semiconductors and the influence of ligand binding.

Valentina A. Rovasio – valentina.rovasio@mi.unc.edu.ar

• Fluorination of goethite (α-FeOOH) at natural concentrations enhances the heterogeneous photocatalytic and photo-Fenton processes towards organic pollutants abatement: degradation pathway and DFT calculations.

John J. Alvear-Daza – John.alvear@conicet.gov.ar

• Tuning the hydrogen adsorption on hydroxyl functionalized graphene with titanium.

A. Terrazas-Palomino – angel.terrazas@ufabc.edu.br