[1Ea07-12] SU/EN

[1Ea12] Derivatization effect of cobalt phthalocyanine on the catalytic activity for carbon monoxide reduction reaction

*Yutaro Umejima¹, Jun Nakamura¹ (1. The University of Electro-Communications (UEC-Tokyo))

Recently, cobalt phthalocyanine (CoPc) has been confirmed to exhibit a high activity in the COR reaction. On the other hand, it has been found that the catalytic activity of the iron phthalocyanine molecule for oxygen reduction reaction is significantly improved by its derivatization. In this study, we elucidate the change in catalytic activity with derivatization of CoPc for the reduction process of CO using first-principles calculations. It has been confirmed that methanol is the most stable final product and the substitution by the electron-withdrawing species leads to the higher catalytic activity of CoPc for the COR reaction.