[14a-K209-1~11] 1.4 Energy conversion, storage, resources and environment

10:45 AM - 11:00 AM JST(1:45 AM - 2:00 AM UTC)Presentation by Applicant for JSAP Young Scientists Presentation Award

[14a-K209-7] Theoretical Study on Nitrogen Triple Bond Cleavage Process and Ammonia Formation in Nitrogen Reduction Reactions Catalyzed by Li and Ca

〇(M1)Chinami Okamura¹, Azusa Muraoka¹, Koichi Yamashita² (1.Japan Women's Univ., 2.Yokohama City Univ.)

Keywords:

catalytic reaction,quantum chemical calculations,ammonia syntheses

Aiming to develop a novel ammonia synthesis technology, the nitrogen reduction reaction catalyzed by Li and Ca was theoretically analyzed using density functional theory. The interactions between the catalyst clusters and nitrogen molecules were investigated, with a focus on the cleavage process of the N≡N bond. Additionally, the reaction pathways for ammonia formation through the generation of nitrides and subsequent reactions with protons were elucidated. Structural changes induced by catalytic activity and the effects of reaction conditions were also analyzed.