Rogelio Chávez Rocha

Dr. Rogelio Chávez Rocha

Division de Ciencias Naturales y Exactas, Universidad de Guanajuato, Guanajuato City, Mexico
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Research Focus & Metrics

Academic Career Length

4Years (2023-Present)

(Calculated once Scilit publication data is synced: current year − year of first publication + 1)

Representative Publications

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13 February 2023 in Molecules
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Journal Article
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RRRogelio Chávez Rocha
Rogelio Chávez Rocha
IMItzel Mercado-Sánchez
Itzel Mercado-Sánchez
IVIsmael Vargas-Rodriguez
Ismael Vargas-Rodriguez
JHJoseelyne Hernández
Joseelyne Hernández
ABAdán Bazán-Jiménez
Adán Bazán-Jiménez
MGMarco Antonio García-Revilla
Marco Antonio García-Revilla
CO2 is the most abundant greenhouse gas, and for this reason, it is the main target for finding solutions to climatic change. A strategy of environmental remediation is the transformation of CO2 to an aggregated value product to generate a carbon-neutral cycle. CO2 reduction is a great challenge because of the large C=O dissociation energy, ~179 kcal/mol. Heterogeneous photocatalysis is a strategy to address this issue, where the adsorption process is the fundamental step. The focus of this work is the role of adsorption in CO2 reduction by means of modeling the CO2 adsorption in rutile metallic oxides (TiO2, GeO2, SnO2, IrO2 and PbO2) using Density Functional Theory (DFT) and periodic DFT methods. The comparison of adsorption on different metal oxides forming the same type of crystal structure allowed us to observe the influence of the metal in the adsorption process. In the same way, we performed a comparison of the adsorption capability between two different surface planes, (001) and (110). Two CO2 configurations were observed, linear and folded: the folded conformations were observed in TiO2, GeO2 and SnO2, while the linear conformations were present in IrO2 and PbO2. The largest adsorption efficiency was displayed by the (001) surface planes. The CO2 linear and folded configurations were related to the interaction of the oxygen on the metallic surface with the adsorbate carbon, and the linear conformations were associated with the physisorption and folded configurations with chemisorption. TiO2 was the material with the best performance for CO2 interactions during the adsorption.

25 July 2024 in Chemical Biology & Drug Design
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Journal Article
Closed access
IMItzel Mercado‐Sánchez
Itzel Mercado‐Sánchez
JLJulio López
Julio López
RRRogelio Chávez Rocha
Rogelio Chávez Rocha
IVIsmael Vargas‐Rodríguez
Ismael Vargas‐Rodríguez
ABAdán Bazán‐Jiménez
Adán Bazán‐Jiménez
MGMarco Antonio García-Revilla
Marco Antonio García-Revilla

14 July 2025 in The Journal of Physical Chemistry A
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Journal Article
Closed access
IVIsmael Vargas-Rodríguez
Ismael Vargas-Rodríguez
JRJuvencio Robles
Juvencio Robles
TRTomás Rocha-Rinza
Tomás Rocha-Rinza
ABAdán Bazán-Jiménez
Adán Bazán-Jiménez
IMItzel Mercado-Sánchez
Itzel Mercado-Sánchez
MGMarco Antonio García-Revilla
Marco Antonio García-Revilla