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11 results on '"Sandoval, Mario G."'

6. CO₂ adsorption and activation on Ag(1 1 1) surfaces in the presence of surface charge density: a static gas phase DFT study

Author

Sandoval, Mario G., Walia, Jaspreet, Houache, Mohamed S. E., Abu-Lebdeh, Yaser, Berini, Pierre, Faccio, Ricardo, and Weck, Arnaud

Subjects
charge carrier density, surface plasmons, silver, CO2, adsorption reaction, CO2 assisted adsorption
Abstract

The CO₂ reduction reaction on Ag in the presence of surface plasmons are of strong interest in photocatalysis. Here, two Density Functional Theory (DFT) approaches are proposed to localize charges at the Ag surface to mimic surface plasmon excitation. These calculations predict charge localization at the outermost surface layer, a result confirmed via light excitation at the plasmon resonance modeled by Density Functional Tight Binding Hamiltonian (DFTB) theory. The CO₂⁽ᵍᵃˢ⁾ reduction initial steps are studied by DFT models showing that bonded species can be created on top of an Ag-atom in the presence of extra charges. A second CO₂ molecule can assist the first molecule, decreasing the charge carrier density requirement for CO₂ reduction bonded species. A Molecular Dynamics (MD) study shows a possible interaction among CO₂ molecule. These results show that a static DFT simulation can mimic charge localization resulting from surface plasmon effects, thus enabling studies on surface plasmon-enhanced chemical reactions, paving the way for future time-dependent (TD) studies.

Published
2022

8. Morphology alteration of nickel microstructures for glycerol electrooxidation

Author

Houache, Mohamed S.E., primary, Sandoval, Mario G., additional, Safari, Reza, additional, Gaztañaga, Francisco, additional, Escudero, Federico, additional, Hernández-Laguna, Alfonso, additional, Sainz-Díaz, Claro Ignacio, additional, Botton, Gianluigi A., additional, Jasen, Paula V., additional, González, Estela A., additional, Juan, Alfredo, additional, and Baranova, Elena A., additional

Published
2021
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11. Tuning the Polarity of Dinitrile-Based Electrolyte Solutions for CO2Electroreduction on Copper Catalysts

Author

Morin Caamano, Tatiana, Houache, Mohamed S. E., Sandoval, Mario G., Couillard, Martin, Weck, Arnaud, Baranova, Elena. A., and Abu-Lebdeh, Yaser

Abstract

The development of carbon dioxide electrochemical reduction (CO2ER) has mainly focused on aqueous electrolytes. However, the low solubility of apolar CO2in polar water negatively impacts the electrochemical process, especially mass transport. Organic-based electrolytes, such as methanol, acetonitrile, and dimethylformamide, have been explored as an alternative due to increased CO2solubility. Yet, insights into other organic electrolytes are scarce. Dinitrile solvents have decreased polarity in comparison to the mononitrile solvent acetonitrile and thus can potentially further increase CO2solubility and advance the reaction’s performance. Herein, the novelty of dinitrile-based electrolytes for the application of CO2ER is explored. Acetonitrile, adiponitrile, and sebaconitrile were used to study the effects of a secondary nitrile group addition and the length of the aliphatic, nonpolar chain on salt solubility, electrolyte conductivity, and CO2solubility. Electrochemical effects were evaluated through cyclic voltammetry (CV) and chronoamperometry (CA) measurements with copper (Cu) and copper oxide (CuO) commercial nanoparticle catalysts. DFT calculations were employed to further explore the CO2interactions with the selected solvents. Finally, it was found that tuning the polarity of the nitrile solvent results in a profound effect on the physiochemical properties of the electrolyte solutions, markedly CO2solubility and the CO2ER.

Published
2023
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