Determination of the deterioration factor of the electrode catalyst based on the quantitative evaluation of the metallic cohesoivie characteristics

2014 Fiscal Year Final Research Report

• Project/Area Number: 25820002
• Research Category: Grant-in-Aid for Young Scientists (B)
• Allocation Type: Multi-year Fund
• Research Field: Materials/Mechanics of materials
• Research Institution: Tohoku University
• Principal Investigator: SUZUKI AI 東北大学, 未来科学技術共同研究センター, 助教 (40463781)
• Project Period (FY): 2013-04-01 – 2015-03-31
• Keywords: 凝集性 / 金属 / 量子化学 / 電極触媒 / 経時劣化 / d電子 / 主量子数 / 軌道

Outline of Final Research Achievements

The magnitude of the intra metallic bond energy in the 3d, 4d, and 5d metal crystallites shaped like volcano and nearly symmetric at the elements of half-filled d-electrons elements(Mn, Tc and Re). It showed the analogy with the quantitative degree of the cohesive energy, Tammann temperature, surface energy, and activation energy for self-diffusion of 3d, 4d and 5d metal elements. The intra-metallic binding energy correlated well with various cohesive properties. When the cohesive energy, surface energy, and Tammann temperature is lower, the intra-metallic binding energy in the solid crystallites becomes weaker, and vice versa. Deterioration of electocatalysts and electrolyte were reflected in the calculation of current-voltage calculation, and time profile of power generation could be obtained which was comparative accuracy with the durability experiments.

Free Research Field

量子化学、自動車工学、計算化学