Electrochimica Acta, Vol.318, 76-82, 2019
On the role of the surface charge plane position at Au(hkl)-BMImPF(6) interfaces
Molecular dynamics simulations of the electrical double layer at electrode-ionic liquid interfaces allow for molecular level interpretation of the interfacial phenomena and properties, such as differential capacitance (C). In this work, we have simulated an ionic liquid - 1-butyl-3-methylimidazolium hexafluorophosphate - at three gold surfaces, namely: Au(100), Au(110), and Au(111) surfaces. Atomic corrugation of the gold surface leads to higher C values due to the rapprochement of the surface and electrolyte charge planes. Likewise, by accounting for the shift of surface charge plane position towards the electrolyte also results in higher C values. The presented insight shows that a simple correction to the simulation data improves the agreement with the experimental data. (C) 2019 Elsevier Ltd. All rights reserved.
Keywords:Ionic liquids;Electric double layer;Differential capacitance;Gold surface;Molecular dynamics simulations