Abstract
We explore possible routes to tailor the catalytic
and electronic properties of graphitic materials
through doping. The investigation is carried out by
theoretical Density Functional Theory (DFT) and
tight-binding calculations. We show that Feporphyrin-
like sites inserted in graphitic sheets,
created after doping are active towards the Oxygen
Reduction reaction (ORR). On the other hand, we
also show that it is possible to tune the opening of a
gap in the band structure of graphene by changing
the adsorption periodicity of molecules on its
surface.
Original language | English |
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Title of host publication | Proceedings of 2011 International Symposium on Advanced Packaging Materials |
Publication date | 2011 |
ISBN (Print) | 9781467301480 |
DOIs | |
Publication status | Published - 2011 |
Event | 2011 International Symposium on Advanced Packaging Materials - Xiamen, China Duration: 25 Oct 2011 → 28 Oct 2011 |
Conference
Conference | 2011 International Symposium on Advanced Packaging Materials |
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Country/Territory | China |
City | Xiamen |
Period | 25/10/2011 → 28/10/2011 |