Periodic continuum solvation model integrated with first-principles calculations for solid surfaces

• Main Authors: Wen-Jin Yin, Matthias Krack, Xibo Li, Li-Zhen Chen, Li-Min Liu
• Format: Article
• Language: English
• Published: Elsevier 2017-04-01
• Series: Progress in Natural Science: Materials International
• Subjects: First-principles; Water-solid interface
• Online Access: http://www.sciencedirect.com/science/article/pii/S1002007117302113

The structural and reactivity properties of the solute in aqueous solution are vital in chemistry and condensed matter physics. In order to understand the detailed adsorption structures and reaction processes on the solid surfaces or liquid/solid interfaces, the solvation effect should be considered in the realistic first-principle calculation. In this work, a periodic continuum solvation model (PCSM) was implemented into a mixed Gaussian and plane-wave density functional theory (DFT) program, CP2K/Quickstep. The reliability of such approach is carefully examined for several typical systems. The results exhibit that the current application can give the accurate solvation energy and reaction pathway for the clusters compared with the available theoretical and experimental ones. We further extend the application to water adsorption on the periodic slab systems, such as metal and semiconductor surface systems. The results reveal that both the adsorption structures and reaction processes are significantly affected by the solvation effect.