研究報告31 - 1 総説 - Review
密度汎関数理論(DFT)に基づいたRu/TiO2触媒の反応解析に関する理論研究 〜CO2ベンド吸着構造〜
Theoretical study on reaction analysis of Ru/TiO2 catalyst based on density functional theory (DFT): CO2 molecule in a bent form
島崎智実a) 、赤丸悟士b)、阿部孝之b)、久保百司a)
a) 東北大学大学院工学研究科附属エネルギー安全科学国際研究センター
980-8579 仙台市青葉区荒巻字青葉6-6-11
b)富山大学水素同位体科学研究センター
930-8555 富山市五福3190
T. Shimazakia) S. Akamarub) T. Abeb), M. Kuboa)
a)Fracture and Reliability Research Institute, Graduate School of Engineering, Tohoku University
6-6-11 Aoba, Aramaki, Aoba-ku, Sendai 980-8579
b)Hydrogen Isotope Research Center, University of Toyama
3190 Gofuku, Toyama 930-8555
Abstract
The Ru/TiO2 catalyst holds great promise as a key material for artificial conversion of CO2
to CH4 through several hydrogenation elementary reactions. In this study, we examined the bent
structure of CO2 molecules on the Ru(0001) surface and Ru-nano-clusters to investigate the
Ru/TiO2 catalytic reaction, based on the density functional theory (DFT) at the generalized gradient
approximation (GGA) level under the periodic boundary condition. The bent structure of CO2 can trigger
a series of hydrogenation reactions leading to the formation of CH4, and this structure can be observed
not only on the Ru (0001) surface and the Ru nano-particles on the TiO2(101) surface but also on the
homogeneous Ru complex catalyst. These findings suggest that the bending of the CO2 molecule on Ru
metal is a key process to activate the stable CO2 molecule.