[P09-P15] Poster sess. B

[P09] Mechanistic study of Ni₂P catalyzed dehydrogenative coupling of methane

Rattanawalee Rattanawan¹, Min Gao¹, Shoji Iguchi², Ichiro Yamanaka², ○Jun-ya Hasegawa¹ (1. Hokkaido University, 2. Tokyo Institute of Technology)

Keywords:Ni2P, dehydrogenative coupling of methane, density functional theory calculation

Ni₂P catalyst has been reported to convert methane to ethane by dehydrogenative coupling. In this study, the reaction mechanism was analyzed using density functional theory calculations. The results show that (1) the C-H dissociation of methane tends to occur on the P atom on the Ni hollow site, (2) the rate-limiting process is methyl radical desorption to the gas phase, (3) ethane formation by the Eley-Rideal mechanism, and (4)coke formation may be accelerated by the loss of P atoms on the hollow site.