• 学报（中文） •

### 基于密度泛函理论的过渡金属酞菁配合物氧还原反应催化能力

1. 同济大学 a. 汽车学院； b. 中德学院, 上海 201804
• 出版日期:2017-11-30 发布日期:2017-11-30

### Catalytic Capacity of Transition Metal Phthalocyanine Complexes Based on Density Functional Theory

ZHOU Su,JIANG Zhen,DE LILE J R

1. a. School of Automotive Studies; b. CDHK, Tongji University, Shanghai 201804, China
• Online:2017-11-30 Published:2017-11-30

Abstract: The research on non-platinum (Non-Pt) materials as proton exchange membrane fuel cell (PEMFC) catalyst is one of the most important activities in the corresponding fields. Transition metal phthalocyanines (TMPcs) are thought to be potential to replace Pt. Thus, the energies of absorbing O2, OH, H2O2 and H2O on FePc, CoPc, CuPc, NiPc and TiPc surfaces are investigated. It is found that the overall performance of TMPcs as catalyst is related to oxygen adsorption energy, and the higher the value is, the better the overall performance as catalyst. Based on density functional theory (DFT), the TiPc’s adsorption energies are calculated with the following results. First, the oxygen adsorption capacity of TiPc is stronger than that of the other TMPcs. Second, the O2 adsorption energy of TiPc is higher than its OH adsorption energy. Finally, the O2 adsorption energy of TiPc is also much higher than its H2O adsorption energy. Based on the analysis of TMPcs reaction mechanism, the change of Gibbs free energy of TiPc in oxygen reduction reaction is compared with that of FePc, CoPc and Pt. The theoretical calculation shows that TiPc has no obvious energy barrier during the reaction. Based on the above results, it is estimated that the oxygen reduction capacity of TiPc can be better than that of the other TMPcs and Pt, and can be used as a catalyst for PEMFC.