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dc.contributor.author
Celaya, Christian A.
dc.contributor.author
Mendez Galvan, Melissa
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dc.contributor.author
Castro Ocampo, O.
dc.contributor.author
Torres Martínez, Leticia M.
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Luévano Hipólito, Edith
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Díaz de León, Jorge Noé
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Lara García, Hugo A.
dc.contributor.author
Díaz, Gabriela
dc.contributor.author
Muñiz, Jesús
dc.date.available
2024-05-07T12:43:46Z
dc.date.issued
2022-09
dc.identifier.citation
Celaya, Christian A.; Mendez Galvan, Melissa; Castro Ocampo, O.; Torres Martínez, Leticia M.; Luévano Hipólito, Edith; et al.; Exploring the CO2 conversion into hydrocarbons via a photocatalytic process onto M-doped titanate nanotubes (M = Ni and Cu); Elsevier; Fuel; 324; 9-2022; 1-11
dc.identifier.issn
0016-2361
dc.identifier.uri
http://hdl.handle.net/11336/234730
dc.description.abstract
A combined theoretical and experimental work was performed to assess the carbon dioxide (CO2) evolution reaction into short chain hydrocarbons. The theoretical calculations were performed by using Density Functional Theory (DFT) at the DFT + U level. The reaction mechanisms were elucidated with the string method by comparing the photocatalytic behavior of the pristine Ti-NT surface, previously synthesized in our group, and the M -doped Ti-NT (M -Ti-NT, where M = Cu, Ni) systems. For the pristine material, the results showed lower adsorption energies of the CO2 molecule (−0.27 eV), as compared to that obtained with the M -doped Ti- NT systems. Ni-Ti-NT showed an enhancement in photocatalytic performance with respect to the other surfaces, by yielding small activation energies throughout the reaction path. On the experimental side, Ti-NT and M-Ti-NT (M = Cu, Ni) materials were characterized through several techniques to assess their structural, morphological, textural, and optoelectronic properties. The photocatalytic CO2 reduction was evaluated under wavelength illumination between 440–540 nm. The liquid solar fuel identified products were HCOOH, CH2O, and CH3OH, showing a different distribution among photocatalysts which correlates with the position of the conduction band of the photocatalysts. Doping with Cu and Ni of the Ti-NT structure enhances the carriers’ density which improves the photoactivity mainly in the case of Ni-Ti-NT. The photocatalytic experimental results agree with the theoretical calculations.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
Elsevier
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dc.rights
info:eu-repo/semantics/restrictedAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
CO2 REDUCTION
dc.subject
DENSITY FUNCTIONAL THEORY
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PHOTOCATALYSIS
dc.subject
SOLAR FUELS
dc.subject.classification
Ingeniería de los Materiales
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dc.subject.classification
Ingeniería de los Materiales
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dc.subject.classification
INGENIERÍAS Y TECNOLOGÍAS
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dc.title
Exploring the CO2 conversion into hydrocarbons via a photocatalytic process onto M-doped titanate nanotubes (M = Ni and Cu)
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2024-05-07T10:56:00Z
dc.journal.volume
324
dc.journal.pagination
1-11
dc.journal.pais
Países Bajos
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dc.journal.ciudad
Amsterdam
dc.description.fil
Fil: Celaya, Christian A.. Universidad Nacional Autónoma de México; México
dc.description.fil
Fil: Mendez Galvan, Melissa. Universidad Nacional Autónoma de México; México. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Biodiversidad y Biología Experimental y Aplicada. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Biodiversidad y Biología Experimental y Aplicada; Argentina
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Fil: Castro Ocampo, O.. Universidad Nacional Autónoma de México; México
dc.description.fil
Fil: Torres Martínez, Leticia M.. Universidad Autónoma de Nuevo León; México
dc.description.fil
Fil: Luévano Hipólito, Edith. Universidad Autónoma de Nuevo León; México
dc.description.fil
Fil: Díaz de León, Jorge Noé. Universidad Nacional Autónoma de México; México
dc.description.fil
Fil: Lara García, Hugo A.. Universidad Nacional Autónoma de México; México
dc.description.fil
Fil: Díaz, Gabriela. Universidad Nacional Autónoma de México; México
dc.description.fil
Fil: Muñiz, Jesús. Universidad Nacional Autónoma de México; México
dc.journal.title
Fuel
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dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1016/j.fuel.2022.124440
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