[P] P24~P35 Computational Science

[P26] First-Principles Study on Dopant Effects and Electrical Transport Properties of Ti-Zr based Materials

○Masato Fukushima¹, David S. Rivera Rocabado^1,2, Yusuke Kanematsu¹, Takayoshi Ishimoto¹ (1. Hiroshima Univ., 2. Osaka Metro. Univ.)

Keywords:

First-principles calculations,Titanium alloys,Metal dopants,Electrical conductivity,PEM water electrolysis

The stability and electronic structure of Ti-Zr alloys and TiO₂-ZrO₂ were evaluated by DFT to derive design guidelines for PEM electrolyzer substrates. In addition, 11 metal dopants were analyzed for stability, segregation, and electrical conductivity to identify effective elements and compositions.