[P] P166~P176 Computational Science

[P168] First-Principles Study on Potential Dependence of Water Cluster Structures on Electrode Surfaces

○Ren Yamaoka¹, David Samuel Rivera Rocabado^1,2, Yusuke Kanematsu¹, Takayoshi Ishimoto¹ (1. Hiroshima Univ., 2. Osaka Metro. Univ.)

Keywords:

water cluster,electrode potential

The adsorption mechanisms of water on electrodes remain unclear. We used DFT to study potential-dependent structural changes of water molecules and clusters on Ni, Cu, Ag, Pt, and Au(111). Comparing these structures and interactions revealed how metal type, cluster size, and potential affect the interface.