[P] P166~P176 Computational Science

[P175] First-principles analysis of CO poisoning effects on hydrogen dissociation and adsorption on Pd surfaces

○Riichi Watanabe¹, Akihiro Mitsuhara^2,3, Hajime Kimizuka¹ (1. Nagoya Univ., 2. Osaka Univ., 3. Univ. Osaka 3DPTec Integrated Center)

Keywords:

first principles calculation,hydrogen,palladium,Surface reaction,Statistical thermodynamic model

CO effects on hydrogen surface reactions on Pd(111) were analyzed using first-principles calculations and a statistical thermodynamic model. The results suggest that CO has a minor kinetic effect on H₂ dissociation, while changes in equilibrium adsorption coverage due to H-CO interactions are the main cause of CO poisoning.