Interaction of supported ionic liquids phases onto copper nanoparticles: A DFT study

The interaction between Supported Ionic Liquids Phases (SILPs) based on triazole and copper nanoparticles was investigated using density functional theory calculations. Three triazolium cations (T1+, T2+, and T3+) and four anions (I−, BF4−, PF6−, and NTf2−) were considered to form the Cu@SILP complexes. It is shown that the anion adsorption onto copper nanoparticles is favored compared to the cation adsorption. The Cu@SILP interaction is governed by coordinate covalent bonds, which can be modulated with chemical substitution on the triazole ring in the position of N1 and N3, including electron-rich groups. However, the stronger adsorption is observed for Cu@(I)SILP1 complex, which presents the more electron-rich triazole and the higher adsorption value of SILP onto Cu surface (5.18 eV). The surface modification allows us to change the properties of the complexes, where tuning properties using different anions generates a coarse change, while fine-tune can be achieved through chemical modification of a triazolium ring. [Display omitted] •The adsorption of SILP onto CuNPs was studied by the adsorption energy and the energy decomposition analysis.•The interaction between SILP and CuNPs can be modulated in a gross way with the selection of anion.•Chemical modification of a triazolium ring of SILP allows controlling fine-tune properties.•Physically speaking, the electrostatic energy is the higher contribution to adsorption energy.•Experimental evidence confirms the interaction nature between CuNPs and SILP.