Palmitic acid and hexadecylamine molecules assdsorbed on titania surface in hybrid composites. Effect of surfactants using density functional theory

Simple item page
dc.contributor.authorOrellana, Carlos
dc.contributor.authorMendizabal, Fernando
dc.contributor.authorGonzalez, Guillermo
dc.contributor.authorMiranda-Rojas, Sebastian
dc.contributor.authorBarrientos, Lorena
dc.date.accessioned2025-01-23T21:26:08Z
dc.date.available2025-01-23T21:26:08Z
dc.date.issued2017
dc.description.abstractA complete theoretical characterization of the factors involved in the stabilization of hybrid laminar composites is reported, with the purpose of understanding the main interactions involved in the formation of these types of systems. The models were built using two different surfactants: hexadecylamine (HDA) and palmitic acid (PAc), on a cluster of titania (TiO2) which represents its anatase crystalline phase. We explored the relevance of the titania-surfactant and surfactant-surfactant interactions, and of the protonation state of the palmitic acid in the stabilization of the hybrid laminar composites. The results were rationalized using energy decomposition analysis (EDA) and the non-covalent interaction index (NIC). The interaction energies between HDA and the TiO2 surface without the contribution of the dispersion forces were -25 kcal/mol and -29 kcal/mol for the (1 0 0) and (1 01) surfaces, respectively. These results suggest the formation of a donor-acceptor bond between HDA-TiO2 allowing its stabilization. On the other hand, the interaction energy between PAc and the TiO2 (1 0 1) surface was about -45 kcal/mol without the dispersion term. Thus, the PAc-TiO2 model has a higher covalent character than the HDA-TiO2 interaction, as confirmed by the energy decomposition analyses. The results suggest new hybrid laminar composites which are better when carboxylic acid was used instead of amines. Therefore, the use of surfactants with the carboxyl functional group yielded more stable TiO2 hybrid composites. The interaction energy between surfactant chains was about -13 kcal/mol, confirming the importance of dispersion forces in the stabilization of these types of systems. The study of systems with palmitic acid was complemented by building some anionic models to show the importance of acid protons in those systems. However, when the acidic hydrogens were removed, the interaction energy between the PAc molecules considering the dispersion correction increased to 45 kcal/mol, with a highly repulsive character. These results suggest that the acid hydrogens of the PAc surfactants play a fundamental role in terms of correctly representing the carboxylic acid-TiO2 interface and the stabilization of the laminar hybrid composites. (C) 2017 Elsevier B.V. All rights reserved.
dc.fuente.origenWOS
dc.identifier.doi10.1016/j.comptc.2017.04.006
dc.identifier.eissn1872-7999
dc.identifier.issn2210-271X
dc.identifier.urihttps://doi.org/10.1016/j.comptc.2017.04.006
dc.identifier.urihttps://repositorio.uc.cl/handle/11534/101346
dc.identifier.wosidWOS:000401679900007
dc.language.isoen
dc.pagina.final59
dc.pagina.inicio50
dc.revistaComputational and theoretical chemistry
dc.rightsacceso restringido
dc.subjectTitanium dioxide laminar compounds
dc.subjectPalmitic acid
dc.subjectHexadecylamine
dc.subjectDispersion term
dc.subjectDFT
dc.subjectBSSE
dc.subject.ods07 Affordable and Clean Energy
dc.subject.odspa07 Energía asequible y no contaminante
dc.titlePalmitic acid and hexadecylamine molecules assdsorbed on titania surface in hybrid composites. Effect of surfactants using density functional theory
dc.typeartículo
dc.volumen1110
sipa.indexWOS
sipa.trazabilidadWOS;2025-01-12
Files
Collections
Artículos de revistas