Alvaro Posada Borbon
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.
Showing 17 publications
Effect of Different In
Molecular dynamics and DFT study of 38-atom coinage metal clusters
A First-Principles-Based Microkinetic Study of CO
First principles studies of CO2 activation and reduction over indium oxide and copper surfaces
On the signatures of oxygen vacancies in O1s core level shifts
Hydrogen adsorption on In2O3(111) and In2O3(110)
Correlation between Ethylene Adsorption Energies and Core-Level Shifts for Pd Nanoclusters
CO2 activation for methanol synthesis on copper and indium oxide surfaces
CO2 adsorption on hydroxylated In2O3(110)
Steps Control the Dissociation of CO2 on Cu(100)
Cluster Size Effects in Ethylene Hydrogenation over Palladium
Dissociative adsorption of CO2 on Cu(100)
Particle size effects in ethylene hydrogenation over Pd
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