Abstract
Properties of the metal–water interface have been addressed by periodic density functional theory calculations, in particular with respect to the electronic and geometric structures of water bilayers on several transition metal surfaces. It will be demonstrated that the presence of the metal substrate leads to a significant polarization of the water bilayer. This causes a substantial water-induced reduction of the work function in spite of the weak water–metal interaction, but it is not associated with a significant change of the electronic structure of the metal substrates. The structure and the vibrational spectra of water bilayers at room temperatures have been studied performing ab initio molecular dynamics simulations. The simulations suggest that the water bilayer structure on noble metals is not stable at room temperature, whereas on more strongly interacting metal surfaces some ordering of the water layer persists. In addition, metal–water interfaces under electrochemical conditions, i.e. for charged metal substrates, are addressed. Our simulations show that the charging of the surface leads to characteristic changes in the wall–oxygen distribution and the vibrational spectra.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Disclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.