Artículo
A DFT study on the adsorption and dissociation of N-Nitrosodimethylamine on a Ni8 nanocluster
Fecha de publicación:
12/2023
Editorial:
Elsevier Science Inc.
Revista:
Journal Of Molecular Graphics & Modelling
ISSN:
1093-3263
Idioma:
Inglés
Tipo de recurso:
Artículo publicado
Clasificación temática:
Resumen
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.
Palabras clave:
ADSORPTION
,
DFT
,
DISSOCIATION
,
NDMA
,
NI NANOCLUSTER
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Identificadores
Colecciones
Articulos(INIFTA)
Articulos de INST.DE INV.FISICOQUIMICAS TEORICAS Y APLIC.
Articulos de INST.DE INV.FISICOQUIMICAS TEORICAS Y APLIC.
Citación
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
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