Contact electrification (triboelectrification) has been a long-standing phenomenon for 2600 years. The scientific understanding of contact electrification (triboelectrification) remains un-unified as the term itself implies complex phenomena involving mechanical contact/sliding of two materials involving many physico-chemical processes. Recent experimental evidence suggests that electron transfer occurs in contact electrification between solids and liquids besides the traditional belief of ion adsorption. Here, we have illustrated the Density Functional Theory (DFT) formalism based on a first-principles theory coupled with temperature-dependent ab initio molecular dynamics to describe the phenomenon of interfacial charge transfer. The model captures charge transfer dynamics upon adsorption of different ions and molecules on AlN (001), GaN (001), and Si (001) surfaces, which reveals the influence of interfacial charge transfer and can predict charge transfer differences between materials. We have depicted the substantial difference in charge transfer between fluids and solids when different ions (ions that contribute to physiological pH variations in aqueous solutions, e.g., HCl for acidic pH, and NaOH for alkaline pH) are adsorbed on the surfaces. Moreover, a clear picture has been provided based on the electron localization function as conclusive evidence of contact electrification, which may shed light on solid-liquid interfaces.
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