Deep eutectic solvents on the surface of face centered cubic metals
| Author | Atilhan, Mert |
| Author | Aparicio, Santiago |
| Available date | 2021-09-01T10:03:34Z |
| Publication Date | 2016 |
| Publication Name | Journal of Physical Chemistry C |
| Resource | Scopus |
| Abstract | The properties of the deep eutectic solvent based on choline chloride and levulinic acid, for 1:2 molar ratio, on the (100) surfaces of metals with face centered cubic crystal structures (Ag, Al, and Pt) are studied using classic molecular dynamics simulations. The densification, molecular arrangements and orientations, and electronic density at the metal interfaces are analyzed. Likewise, the dynamic properties of the involved molecules at the metal surfaces are quantified through selfdiffusion coefficients and compared with the behavior in the bulk liquid phases. Strong preferential adsorption at the metal surfaces by the molecules forming the deep eutectic solvents is inferred, which characteristics are analyzed as a function of the type of metal, the strength on metal-solvent interactions, and the changes in the nanoscopic properties of the solvent upon adsorption. The reported results show for the very first time the characteristics of metal-deep eutectic solvent hybrid materials. 2016 American Chemical Society. |
| Sponsor | This work was funded by Qatar National Research Fund, National Priorities Research Program grant (NPRP 6-330-2- 140), Ministerio de Econom?a y Competitividad (Spain, Project CTQ2013-40476-R), and Junta de Castilla y Le?n (Spain, Project BU324U14). We also acknowledge The Foundation of Supercomputing Center of Castile and Le?n (FCSCL, Spain) for providing supercomputing facilities. The statements made herein are solely the responsibility of the authors. |
| Language | en |
| Publisher | American Chemical Society |
| Subject | Chlorine compounds Eutectics Hybrid materials Molecular dynamics Molecules Solvents Deep eutectic solvents Face centered cubic crystal structure Face-centered cubic metals Metal-solvent interaction Molecular arrangements Molecular dynamics simulations Preferential adsorption Self-diffusion coefficients Metals |
| Type | Article |
| Pagination | 10400-10409 |
| Issue Number | 19 |
| Volume Number | 120 |
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