Structure · dataset · 2018
Propiedades catalíticas de grafeno dopado con metales de transición
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ABSTRACT In this work a study based on the Density Functional Theory of graphene sheets doped with atoms of Fe, Co and Ni is carried out.
Description
The functional PBE1PBE and the pseudopotentials LANL2DZ for the metal atoms, and the 6-31G ++ (d) bases for the carbon atoms were adopted. Three systems formed by the substitution of a carbon atom by one of Fe, Co and Ni, respectively, are analyzed.
The energetic, electronic and chemical reactivity properties were studied, making a systematic comparison with a pure graphene sheet. In order to simulate the presence of the solvent in the systems under study, the SCRF = PCM (Self Consistent Reaction Field = Polarizable Continuum Model) was used. In addition, for each system the catalytic properties for O2 adsorption were determined.
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Our results indicate that the presence of metal heteroatoms and water as solvent modifies the chemical reactivity and the adsorption of dioxygen, which could be determinant on the catalytic properties of doped graphene. The nickel-doped graphene sheet results to be the most reactive and it is the one with the most favorable energy for the adsorption of oxygen.
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- Repository landing page scielo.figshare.com/articles/Propiedades_catal_ticas_de_grafeno_dopado_con_metales… ↗
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- DOI doi.org/10.6084/m9.figshare.6858155.v1 ↗
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Documentation and papers
- Creative Commons Attribution 4.0 International creativecommons.org/licenses/by/4.0/legalcode ↗
license · from DataCite
- IsSupplementTo 10.1590/s1517-707620180002.0468 doi.org/10.1590/s1517-707620180002.0468 ↗
publication · from DataCite
Catalogue records · 2
- DataCite API api.datacite.org/dois/10.6084/m9.figshare.6858155.v1 ↗
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- DataCite Commons commons.datacite.org/doi.org/10.6084/m9.figshare.6858155.v1 ↗
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Topics
- Stated by source
- Civil engineering · Materials engineering
- Inferred from text
- Density functional theory 75% · Materials engineering 73%
Related
Provenance · 1 source records, 12 field assertions
| Source | Key | Last seen | Raw |
|---|---|---|---|
| DataCite | 10.6084/m9.figshare.6858155.v1 | 13 d ago | JSON v1 |
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| concepts[field].fos:civil-engineering | source · DataCite | connector:datacite@1.0.0 | |
| concepts[field].fos:materials-engineering | source · DataCite | connector:datacite@1.0.0 | |
| concepts[method].local:method:dft | enrichment · DataCite | keyword-concept-rules@1.0.0 | title+description (75%) |
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