Borophene vs. graphene interfaces: Tuning the electric double layer in ionic liquids

Abstract

In this work we perform molecular dynamics simulations of mixtures of a prototypical protic ionic liquid, 1-butyl-3-methylimidazolium tetrafluoroborate ([BMIM][BF 4 ]), with lithium tetrafluoroborate (LiBF 4), confined between two borophene walls of three different surface charges,-1, 0 and +1 e/nm 2 , where e is the elementary charge. The properties of the system are analyzed by means of ionic density profiles, angular orientations of [BMIM] + cations close to the wall and vibrational densities of states for the salt cations close to the walls. Lateral structure of the first layer close to the surface is also studied on one hand, calculating Minkowski parameters and the Shannon entropy of the patterns of the 2D density maps of the anions placed there and, on the other hand, computing the 2D-Fourier transform of the positions of these anions. Our results are compared with those obtained previously for the same mixtures confined between two graphene walls. Although similarities exist between both cases, interesting differences are observed in the lateral structure that the ionic liquid

Evaluation of static differential capacitance at the [C4mim+][TFSA−]/electrode interface using molecular dynamics simulation combined with electrochemical surface plasmon resonance measurements

“…5(a), the NM-NB vector of the imidazolium ring is orientated to 90° to the A Self-archived copy in Kyoto University Research Information Repository https://repository.kulib.kyoto-u.ac.jp z-direction independent of the potential, indicating that the imidazolium ring is always lying on the surface of the negatively charged electrode. This is seemingly in contradiction with previous studies 55,82 reporting that the imidazolium ring of IL cations "stands up" on the negatively charged electrode. However, when we investigated the orientation of the imidazolium ring in a wider z region increasing the upper bound to 10 Å, which is the length of the imidazolium ring and the butyl group, we can also see the "standing up" imidazolium ring (Fig.…”

Applying Classical, Ab Initio, and Machine-Learning Molecular Dynamics Simulations to the Liquid Electrolyte for Rechargeable Batteries

“…Apart from the characteristics of electrolyte components, the nature of the electrode surface determines interfacial structures to a large extent. − Pavlov et al investigated the behavior of an ACN-based electrolyte at the graphene plane, single-layer graphene edge, and multilayer graphene edge (Figure a) . Various surface topographies allow the change of the adsorption and distribution of ACN molecules as shown by the mass density profiles in Figure b.…”