Artículo
General adsorption model for H2S, H2Se, H2Te, NH3, PH3, AsH3 and SbH3 on the V2O5(0 0 1) surface including the van der Waals interaction
Fecha de publicación:
04/2019
Editorial:
Elsevier Science
Revista:
Chemical Physics Letters
ISSN:
0009-2614
Idioma:
Inglés
Tipo de recurso:
Artículo publicado
Clasificación temática:
Resumen
Density functional theory, including the van der Waals interaction, has been used to study the interaction between some small molecules with lone pairs and the V2O5(0 0 1) surface. Results reveal that the naked vanadium atom is the most important centre of attraction to the hazardous molecules considered in the present work, regardless of the vdW functional employed. The contour plot of each charge density difference shows an increase of charge density in the lone pair close to the surface. The attractive interaction between each adsorbed molecule and the surface proves to be weak, with a strong role of the vdW interaction.
Palabras clave:
DFT+U
,
VAN DER WAALS INTERACTIONS
,
DIVANADIUM PENTOXAIDE
,
ADSORBTION
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Articulos(INIFTA)
Articulos de INST.DE INV.FISICOQUIMICAS TEORICAS Y APLIC.
Articulos de INST.DE INV.FISICOQUIMICAS TEORICAS Y APLIC.
Citación
Ranea, Victor Alejandro; Dammig Quiña, Pablo Leandro; Moreno Yalet, Nahuel; General adsorption model for H2S, H2Se, H2Te, NH3, PH3, AsH3 and SbH3 on the V2O5(0 0 1) surface including the van der Waals interaction; Elsevier Science; Chemical Physics Letters; 720; 4-2019; 58-63
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