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Ikeda, Takashi; Hou, Z.*; Chai, G.-L.*; Terakura, Kiyoyuki*
Hyomen Kagaku, 36(7), p.345 - 350, 2015/07
Carbon alloy catalysts (CACs) are one of promising candidates for platinum-substitute cathode catalysts for polymer electrolyte fuel cells. We have investigated possible mechanisms of oxygen reduction reactions (ORRs) for CACs via first-principles-based molecular dynamics simulations. In this contribution, we review possible ORRs at likely catalytic sites of CACs suggested from our simulations.
Ikeda, Takashi
Journal of Chemical Physics, 141(4), p.044501_1 - 044501_8, 2014/07
Times Cited Count：15 Percentile：51.22(Chemistry, Physical)From both the polarized and depolarized Raman scattering spectra of supercritical water a peak located at around 1600 cm
, attributed normally to bending mode of water molecules, was experimentally observed to vanish, whereas the corresponding peak remains clearly visible in the measured infrared (IR) absorption spectrum. In this computational study a theoretical formulation for analyzing the IR and Raman spectra is developed via first principles molecular dynamics combined with the modern polarization theory. We demonstrate that the experimentally observed peculiar behavior of the IR and Raman spectra for water are well reproduced in our computational scheme. We discuss the origins of a feature observed at 1600 cm in Raman spectra of ambient water.
