@article{oai:toyama.repo.nii.ac.jp:00006536,
 author = {島崎, 智実 and 赤丸, 悟士 and 阿部, 孝之 and 久保, 百司},
 journal = {富山大学水素同位体科学研究センター研究報告},
 month = {Mar},
 note = {application/pdf, The Ru/TiO_2 catalyst holds great promise as a key material for artificial conversion of CO_2 to CH_4 through several hydrogenation elementary reactions. In this study, we examined the bent structure of CO_2 molecules on the Ru(00001) surface and Ru-nano-clusters to investigate the Ru!fi02 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 CO_2 can trigger a series of hydrogenation reactions leading to the formation of CRt, and this structure can be observed not only on the Ru(0001) surface and the Ru nano-particles on the TiO_2(101) surface but also on the homogeneous Ru complex catalyst. These findings suggest that the bending of the CO_2 molecule on Ru metal is a key process to activate the stable CO_2 molecule., Article, 富山大学水素同位体科学研究センター研究報告, 31巻, 2012.03.30, pp.1-5},
 pages = {1--5},
 title = {密度汎関数理論(DFT)に基づいたRu/TiO_2触媒の反応解析に関する理論研究 : CO_2ペンド吸着構造},
 volume = {31},
 year = {2012}
}