alexa First Principles Design Of An Active Electrocatalyst Toward Oxygen Involved Reactions Through Selfassembled Fullerenes From Graphene
ISSN: 2161-0398

Journal of Physical Chemistry & Biophysics
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3rd International Conference on Electrochemistry
July 10-11, 2017 Berlin, Germany

Byungchan Han, Choa Kwon, Jeeming Hwang and Seunghyo Noh
Yonsei University, Korea
Posters & Accepted Abstracts: J Phys Chem Biophys
DOI: 10.4172/2161-0398-C1-020
Using first principles-based calculations we design a self-assembled fullerene (N-fullerene) from N-doped graphene fragments, which is active for oxygen reduction (ORR) and evolution reaction (OER), applying to energy conversion and storage devices such as fuel cells, metal-air batteries systems. We screen the best N-fullerene catalyst at 10 at.% doping level of nitrogen not at previously known 5 or 20 at.% for graphenes. We identify that compressive surface strain induced by the doped nitrogen plays a key role in the fine-tuning of the catalytic activity.

Email: [email protected]

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