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Oral presentation

Possibilities of nitrogen-doped defects in graphene as catalytic sites of oxygen reduction reactions

Ikeda, Takashi; Chai, G.*; Hou, Z.*; Terakura, Kiyoyuki*

no journal, , 

Polymer electrolyte fuel cells are one of the most promising power sources. However, their practical use continues to be hindered by the prohibitive cost of Pt-based catalysts required to facilitate electrode reactions at operating temperatures of 80$$^{circ}$$C. Recently, a large number of groups have reported significantly high ORR activities of sp$$^{2}$$ carbon-based materials doped with light elements such as N, B, S, etc., thus leading to much debate on the role of the doped light elements in the ORR activity. In this computational study, we inspect possible oxygen adsorption and reduction processes on various models of N-doped defective graphene using FPMD simulations. The dynamics of an O$$^{2}$$ molecule solvated in water along with energetic considerations, indicates that the N doping in defective graphenes can enhance efficiently their catalytic activity depending on the detailed structure of defects as well as the position of N dopants.

Oral presentation

Interface interactions at insulator/graphene heterostructures

Entani, Shiro; Matsumoto, Yoshihiro; Otomo, Manabu; Avramov, P.; Naramoto, Hiroshi*; Sakai, Seiji

no journal, , 

Oral presentation

Spin polarization of monolayer hexagonal boron nitride on Ni(111) studied by spin-polarized metastable de-excitation spectroscopy

Otomo, Manabu; Avramov, P.; Entani, Shiro; Matsumoto, Yoshihiro; Naramoto, Hiroshi*; Yamauchi, Yasushi*; Sakai, Seiji

no journal, , 

Hexagonal boron nitride (h-BN) is a promising insulating material for graphene spintronics. In this study, we utilized spin-polarized metastable de-excitation spectroscopy (SPMDS) in order to study spin and electronic states of h-BN on magnetic metal surfaces. The extreme surface sensitivity enabled us to elucidate the spin polarization of h-BN monolayer at Ni(111) contacts separately from that of Ni(111). The spin asymmetry of SPMDS spectra indicates that the h-BN is spin-polarized parallel to Ni majority spins. This result will give us insight into the characteristics of h-BN tunnel barriers in graphene spintronics.

Oral presentation

Spin orientation transition across the graphene/nickel thin film interface

Matsumoto, Yoshihiro; Entani, Shiro; Koide, Akihiro*; Otomo, Manabu; Avramov, P.; Naramoto, Hiroshi*; Amemiya, Kenta*; Fujikawa, Takashi*; Sakai, Seiji

no journal, , 

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