5 years ago

Adsorption of Prototypical Asphaltenes on Silica: First-Principles DFT Simulations Including Dispersion Corrections

Adsorption of Prototypical Asphaltenes on Silica: First-Principles DFT Simulations Including Dispersion Corrections
Cristina Rincón Cañibano, Javier Fernández Sanz, Javier Amaya Suárez, Elena R. Remesal, Arturo Torres, Antonio M. Márquez
In this work, we explore the interaction between some prototypical asphaltene and porphyrin molecules with a fully hydroxylated (0001) surface of α-quartz by means of theoretical calculations based on the density functional theory (DFT) under periodic boundary conditions. The influence of dispersion forces, adsorption geometries, and size of the side chain is analyzed. The inclusion of London dispersion forces is overriding as they increase the interaction by about 1 order of magnitude. All of the considered molecules strongly interact with the hydroxylated surface and prefer to adsorb in a parallel position instead of vertically. It is also found that adsorption energy always increases with larger side chains because dispersion interactions also augment. Interestingly, in the case of porphyrin, the less stable isomer in the gas phase is the preferred one after adsorption, which is substantiated by a differential stabilization induced by the surface. Finally, we present a comparative study of the adsorption of these model molecules in terms of energy per area unit and energy per interacting π electron.

Publisher URL: http://dx.doi.org/10.1021/acs.jpcb.7b05188

DOI: 10.1021/acs.jpcb.7b05188

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