Published July 2015
| Version v1
Journal article
Mechanisms of oxygen reduction reactions for carbon alloy catalysts via first principles molecular dynamics
- 1. Japan Atomic Energy Agency, Sayo, Hyogo (Japan)
- 2. Tokyo Institute of Technology, Tokyo (Japan)
Description
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. (author)
Availability note (English)
Available from http://dx.doi.org/10.1380/jsssj.36.345Additional details
Identifiers
- DOI
- 10.1380/jsssj.36.345;
Publishing Information
- Journal Title
- Hyomen Kagaku
- Journal Volume
- 36
- Journal Issue
- 7
- Journal Page Range
- p. 345-350
- ISSN
- 0388-5321
INIS
- Country of Publication
- Japan
- Country of Input or Organization
- Japan
- INIS RN
- 47070510
- Subject category
- S37: INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; S74: ATOMIC AND MOLECULAR PHYSICS;
- Descriptors DEI
- CATALYSTS; CATHODES; DENSITY FUNCTIONAL METHOD; DOPED MATERIALS; ELECTRIC POTENTIAL; FREE ENERGY; GRAPHENE; GRAPHITE; MOLECULAR DYNAMICS METHOD; NITROGEN; OXYGEN; PLATINUM; REDUCTION; SOLID ELECTROLYTE FUEL CELLS
- Descriptors DEC
- CALCULATION METHODS; CARBON; CHEMICAL REACTIONS; DIRECT ENERGY CONVERTERS; ELECTROCHEMICAL CELLS; ELECTRODES; ELEMENTS; ENERGY; FUEL CELLS; MATERIALS; METALS; MINERALS; NONMETALS; PHYSICAL PROPERTIES; PLATINUM METALS; THERMODYNAMIC PROPERTIES; TRANSITION ELEMENTS; VARIATIONAL METHODS
Optional Information
- Notes
- 8 refs., 7 figs.