Alvaro Posada Borbon

Postdoc at Chemical Physics

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, pollution control, and water remediation. In my work, I apply electronic structure methods, specifically DFT, in the form of theoretical X-ray photoelectron spectroscopy, thermodynamics from first principles, and mean field microkinetic modelling for the description and rationalization of experimentally observed surface conditions and reaction mechanisms. With my research I hope to improve societal quality of life through the development of scientific understanding, formation of qualified young scientists, and technological development.

Source: chalmers.se
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Showing 17 publications

2023

Effect of Different In<inf>2</inf>O<inf>3</inf>(111) Surface Terminations on CO<inf>2</inf> Adsorption

Sabrina M. Gericke, Minttu Maria Kauppinen, Margareta Wagner et al
ACS Applied Materials & Interfaces. Vol. 15 (38), p. 45367-45377
Journal article
2022

Probing the role of grain boundaries in single Cu nanoparticle oxidation by in situ plasmonic scattering

Sara Nilsson, Alvaro Posada Borbon, Mario Zapata-Herrera et al
Physical Review Materials. Vol. 6 (4)
Journal article
2022

Molecular dynamics and DFT study of 38-atom coinage metal clusters

Oscar Alan Sanders-Gutierrez, Analila Luna-Valenzuela, Alvaro Posada Borbon et al
Computational Materials Science. Vol. 201
Journal article
2022

Methanol Synthesis Over PdIn, In2O3, and CuZn From First-Principles Microkinetics: Similarities and Differences

Minttu Maria Kauppinen, Alvaro Posada Borbon, Henrik Grönbeck
Journal of Physical Chemistry C. Vol. 126 (36), p. 15235-15246
Journal article
2021

A First-Principles-Based Microkinetic Study of CO<inf>2</inf>Reduction to CH<inf>3</inf>OH over In<inf>2</inf>O<inf>3</inf>(110)

Alvaro Posada Borbon, Henrik Grönbeck
ACS Catalysis. Vol. 11 (15), p. 9996-10006
Journal article
2021

On the signatures of oxygen vacancies in O1s core level shifts

Alvaro Posada Borbon, Noemi Bosio, Henrik Grönbeck
Surface Science. Vol. 705
Journal article
2020

Hydrogen adsorption on In2O3(111) and In2O3(110)

Alvaro Posada Borbon, Henrik Grönbeck
Physical Chemistry Chemical Physics. Vol. 22 (28), p. 16193-16202
Journal article
2019

Correlation between Ethylene Adsorption Energies and Core-Level Shifts for Pd Nanoclusters

Alexey A. Tal, Alvaro Posada Borbon, Henrik Grönbeck et al
Journal of Physical Chemistry C. Vol. 123 (4), p. 2544-2548
Journal article
2019

CO2 adsorption on hydroxylated In2O3(110)

Alvaro Posada Borbon, Henrik Grönbeck
Physical Chemistry Chemical Physics. Vol. 21 (39), p. 21698-21708
Journal article
2018

A theoretical study on the geometry and spectroscopic properties of ground-state and local minima isomers of (CuS)n=2-6 clusters

Jonathan C. Luque-Ceballos, Alvaro Posada Borbon, Ronaldo Herrera-Urbina et al
Physica E: Low-Dimensional Systems and Nanostructures. Vol. 97, p. 1-7
Journal article
2018

Steps Control the Dissociation of CO2 on Cu(100)

Benjamin Hagman, Alvaro Posada Borbon, Andreas Schaefer et al
Journal of the American Chemical Society. Vol. 140 (40), p. 12974-12979
Journal article
2018

Initial oxidation of Cu(100) studied by X-ray photo-electron spectroscopy and density functional theory calculations

Alvaro Posada Borbon, Benjamin Hagman, Andreas Schaefer et al
Surface Science. Vol. 675, p. 64-69
Journal article
2017

Cluster Size Effects in Ethylene Hydrogenation over Palladium

Alvaro Posada Borbon, Christopher Heard, Henrik Grönbeck
Journal of Physical Chemistry C. Vol. 121 (20), p. 10870-10875
Journal article
2017

Dissociative adsorption of CO2 on Cu(100)

Benjamin Hagman, Andreas Schaefer, Chu Zhang et al
Other conference contribution
2016

Particle size effects in ethylene hydrogenation over Pd

Alvaro Posada Borbon
17th Nordic Symposium on Catalysis, June 14-16, 2016 Lund, Sweden
Paper in proceeding

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