First-principles calculation of the electronic properties of graphene clusters doped with nitrogen and boron: Analysis of catalytic activity for the oxygen reduction reaction
Open Access
- 8 December 2009
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 80 (23), 235410
- https://doi.org/10.1103/physrevb.80.235410
Abstract
Recent studies suggest that the carbon-alloy catalyst with doped nitrogen may be a powerful candidate for cathode catalyst of fuel cell. In this paper, we aim to clarify the microscopic mechanisms of the enhancement in the catalyst activity caused by nitrogen doping using a simple graphene cluster model. Our analysis is based on the density-functional electronic-structure calculations. We analyze modifications in the electronic structures and the energetical stability for some different configurations of N doping. We extend the analysis to the case of codoping of nitrogen and boron and propose two possible scenarios explaining the further enhancement of catalytic activity by N and B codoping.Keywords
This publication has 40 references indexed in Scilit:
- Development of high performance carbon composite catalyst for oxygen reduction reaction in PEM Proton Exchange Membrane fuel cellsJournal of Power Sources, 2008
- Preparation and oxygen reduction activity of BN-doped carbonsCarbon, 2007
- Oxygen reduction reaction activity and surface properties of nanostructured nitrogen-containing carbonJournal of Molecular Catalysis A: Chemical, 2007
- Simultaneous doping of boron and nitrogen into a carbon to enhance its oxygen reduction activity in proton exchange membrane fuel cellsCarbon, 2006
- Enhancement of oxygen reduction activity by carbonization of furan resin in the presence of phthalocyaninesCarbon, 2006
- O2 Reduction on Graphite and Nitrogen-Doped Graphite: Experiment and TheoryThe Journal of Physical Chemistry B, 2006
- Structures, physicochemical properties and oxygen reduction activities of carbons derived from ferrocene-poly(furfuryl alcohol) mixturesJournal of Applied Electrochemistry, 2005
- Influence of Nitrogen Doping on Oxygen Reduction Electrocatalysis at Carbon Nanofiber ElectrodesThe Journal of Physical Chemistry B, 2005
- Enhancement of the catalytic activity of activated carbons in oxidation reactions by thermal treatment with ammonia or hydrogen cyanide and observation of a superoxide species as a possible intermediateCarbon, 1991
- CCXL.—Low temperature oxidation at charcoal surfaces. Part II. The behaviour of charcoal in the presence of promotersJournal of the Chemical Society, 1926