Leila Maftoon-Azad

To shed light on the electrochemical stability of hetero-alicyclic ionic-liquids (ILs) in lithium metal batteries, the author has computationally studied the electrochemical windows of twelve substances versus reference electrode. Five, six, and seven-member rings containing nitrogen, phosphorus, and arsenicum atoms are investigated. Geometrical optimization and free energy calculations in gas and solvated states have been performed. In addition to single-electron redox reactions, dissociations joined with these reductions and oxidations were investigated. While the anodic limit was determined by anions oxidation potential, a range of various reactions governed the cathodic bound. Ammonium, and phosphonium-based cations probably tended to reduce directly yet arsenium based cation family most likely underwent decomposition during the reduction. Highest occupied- Lowest unoccupied molecular orbital (HOMO –LUMO) energies and iso-surfaces, as well as the bond length and energies and natural bond orbital analysis, were used to confirm the idea.