Mostrar el registro sencillo del ítem
dc.contributor.author
Moreno Yalet, Nahuel
dc.contributor.author
Dammig Quiña, Pablo Leandro
dc.contributor.author
Ranea, Victor Alejandro
dc.date.available
2023-11-29T19:18:14Z
dc.date.issued
2023-12
dc.identifier.citation
Moreno Yalet, Nahuel; Dammig Quiña, Pablo Leandro; Ranea, Victor Alejandro; A DFT study on the adsorption and dissociation of N-Nitrosodimethylamine on a Ni8 nanocluster; Elsevier Science Inc.; Journal Of Molecular Graphics & Modelling; 125; 12-2023; 1-9
dc.identifier.issn
1093-3263
dc.identifier.uri
http://hdl.handle.net/11336/218847
dc.description.abstract
N-Nitrosodimethylamine (NDMA, ONN(CH3)2) is a highly potent carcinogenic investigated by health authorities in some countries. In this manuscript, density functional theory (DFT) is applied to study the NDMA molecular and dissociative adsorption on a Ni8 nanocluster. Molecular adsorption is two times stronger than the NDMA adsorption on the Ni{111} surface. NDMA dissociative adsorption is found more stable than molecular adsorption by ≈1 eV. To dissociate the NDMA molecule into O and NN(CH3)2 fragments, an activation energy is calculated in 0.954 and 0.810 eV from the two most stable molecular configurations. However, to dissociate the NDMA molecule into ON and N(CH3)2 fragments, a smaller activation energy of 0.654 eV is calculated. With the inclusion of the London dispersion forces (optB88-vdW functional), NDMA molecular interactions are a bit stronger. However, the activation energies are slightly smaller. Meta-GGA functional SCAN has also, been applied. The inclusion of the implicit solvation model displays a NDMA weaker interaction with the Ni8 nanocluster. Dissociative adsorption is more stable than molecular adsorption, but the energy difference is a bit smaller, ≈0.850 eV. Present results show that the Ni8 nanoclusters are promising catalysts to NDMA elimination from water.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
Elsevier Science Inc.
dc.rights
info:eu-repo/semantics/restrictedAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
ADSORPTION
dc.subject
DFT
dc.subject
DISSOCIATION
dc.subject
NDMA
dc.subject
NI NANOCLUSTER
dc.subject.classification
Otras Ciencias Químicas
dc.subject.classification
Ciencias Químicas
dc.subject.classification
CIENCIAS NATURALES Y EXACTAS
dc.title
A DFT study on the adsorption and dissociation of N-Nitrosodimethylamine on a Ni8 nanocluster
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2023-11-28T14:36:45Z
dc.journal.volume
125
dc.journal.pagination
1-9
dc.journal.pais
Países Bajos
dc.journal.ciudad
Amsterdam
dc.description.fil
Fil: Moreno Yalet, Nahuel. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina
dc.description.fil
Fil: Dammig Quiña, Pablo Leandro. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina
dc.description.fil
Fil: Ranea, Victor Alejandro. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina
dc.journal.title
Journal Of Molecular Graphics & Modelling
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://linkinghub.elsevier.com/retrieve/pii/S1093326323001766
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/https://doi.org/10.1016/j.jmgm.2023.108578
Archivos asociados