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dc.contributor.author
Alfonso Tobón, Leslie Lissette
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dc.contributor.author
Branda, Maria Marta
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dc.date.available
2020-08-10T19:12:29Z
dc.date.issued
2019-11-21
dc.identifier.citation
Alfonso Tobón, Leslie Lissette; Branda, Maria Marta; Predicting the adsorption capacity of iron nanoparticles with metallic impurities (Cu, Ni and Pd) for Arsenic removal: a DFT study; Springer; Adsorption; 26; 1; 21-11-2019; 12-139
dc.identifier.issn
0929-5607
dc.identifier.uri
http://hdl.handle.net/11336/111343
dc.description.abstract
The potential capacities of bimetallic nanoclusters, constituted by Fe doped with metal atoms of Cu, Ni and Pd, for the H3AsO3 adsorption and reduction, were studied by density functional theory calculations. Both the pure Fe nanocluster and the one doped with a Ni atom on an edge, show greater adsorbent and reducing capacities than the others substrates. Then, the structural and electronic properties of bimetallic core–shell nanoparticles constituted by 80 atoms were also studied. The highest adsorption capacity was found on cFe/sNi core–shell nanoparticle, decreasing the activity in this order: cFe/ sNi>cNi/sFe>cFe/sCu>cCu/sFe. The interaction found between the atom of As and the surface atom of Ni coincides with a signifcant hybridization between the s–p As states and the sp and d bands of the metal atom. The charge transfer from the core atoms to the surface generates a charge accumulation on the cFe/sNi surface, and a surface–subsurface dipole. We have also observed that higher adsorption energies correspond linearly with more pronounced displacement of the d band center from the Fermi level. Finally, we want to highlight the reductive capacity of this material (cFe/sNi) to adsorption Arsenious acid, which is certainly favorable for the immobilization of this pollutant.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
Springer
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dc.rights
info:eu-repo/semantics/restrictedAccess
dc.rights.uri
https://creativecommons.org/licenses/by/2.5/ar/
dc.subject
NANOPARTICLES
dc.subject
IRON
dc.subject
ARSENIC
dc.subject
DFT
dc.subject
CHARGE DENSITY DIFERENCE
dc.subject
PROJECTED DENSITY OF STATES
dc.subject.classification
Otras Ciencias Químicas
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dc.subject.classification
Ciencias Químicas
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dc.subject.classification
CIENCIAS NATURALES Y EXACTAS
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dc.title
Predicting the adsorption capacity of iron nanoparticles with metallic impurities (Cu, Ni and Pd) for Arsenic removal: a DFT study
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2020-02-26T19:31:41Z
dc.identifier.eissn
1572-8757
dc.journal.volume
26
dc.journal.number
1
dc.journal.pagination
12-139
dc.journal.pais
Alemania
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dc.journal.ciudad
Berlin
dc.description.fil
Fil: Alfonso Tobón, Leslie Lissette. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina
dc.description.fil
Fil: Branda, Maria Marta. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - San Luis. Instituto de Física Aplicada "Dr. Jorge Andrés Zgrablich". Universidad Nacional de San Luis. Facultad de Ciencias Físico Matemáticas y Naturales. Instituto de Física Aplicada "Dr. Jorge Andrés Zgrablich"; Argentina
dc.journal.title
Adsorption
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dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1007/s10450-019-00177-4
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://link.springer.com/article/10.1007/s10450-019-00177-4
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