[14p-K507-1~17] CS.5 Code-sharing Session of 6.5 & 7.5

5:45 PM - 6:00 PM JST(8:45 AM - 9:00 AM UTC)

[14p-K507-17] Theoretical investigation on interactions between H atom and Ni₃C (113) surfaces by DFT calculations

〇Kohei Tada¹, Sho Yamaguchi¹, Tomoo Mizugaki¹, Ryohei Kishi¹, Yasutaka Kitagawa¹ (1.Osaka Univ.)

Keywords:

Metal carbide,Density functional theory,Hydrogen

Recently, it was reported that nickel carbide (Ni3C) shows high catalytic activities in hydrogen evolution and hydrogenations. However, the electronic structure of Ni3C is poorly known, and its surface reactivity is still unclear. In this preentation, the electronic structure of Ni3C and its interaction with H are investigated using density functional theory. The calculated results have shown a resonance structures to explain the interaction between H and Ni3C.