Interfacial energy of palladium crystals at the boundary with nonpolar organic liquids

Abstract

Organometallic compounds of palladium and palladium nanocrystals play a significant role in chemical industry, medicine, hydrogen storage and transportation, and other fields. The introduction of technology for implanting chips or other devices into a living organism requires understanding the physico-chemical processes and properties at the interface of organic substances with metals. Devices implemented in this way can monitor the biological parameters of the body, for example, heart rhythm, glucose levels, as well as deliver medications or stimulate the nervous system. Of particular interest are neural interfaces implanted in the brain, which control various devices, for example, a smartphone or computer using thought. It is of interest to study the properties of liquid organic hydrogen carriers that include palladium nanoparticles as catalysts and allow safe storage, transportation and controlled release of hydrogen. In this work, the values of the interfacial energy at the boundaries of the faces of a palladium crystal with organic liquids are obtained using electron statistical method, taking into account the dispersion interaction of Wigner-Seitz cells at the interface, as well as the polarization of metal ions and organic liquid molecules. The dependences of the interfacial energy and the corrections to the interfacial energy on the orientation of the metal crystal and on the dielectric constant of liquid are obtained. It is established that the dispersion correction increases, and the polarization correction decreases, the interfacial energy. The highest value of the interfacial energy is characteristic of the face (111) and the lowest value for the face (110).