[P] P24~P35 Computational Science

[P28] Electronic Structure Analysis of Heterogeneous Catalysts During CO Adsorption and Dissociation

○Takeru Kizu¹, David Sumuel Rivera Rocabado², Yusuke Kanematsu¹, Takayoshi Ishimoto¹ (1. Hiroshima Univ., 2. Osaka Metro. Univ.)

Keywords:

Electronic structure decomposition approach (ESDA),First-principles calculation,Density of states (DOS),CO adsorption and dissociation,Alloy catalyst,Heterogeneous catalyst

We analyzed CO adsorption and dissociation on 13 transition metal surfaces using the Electronic Structure Decomposition Approach (ESDA). A DOS-based model from first-principles calculations revealed that specific d-band regions lower activation barriers, aiding alloy catalyst design.