期刊
CHEMSUSCHEM
卷 7, 期 9, 页码 2609-2620出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/cssc.201402258
关键词
density functional calculations; doping; graphene; platinum; supported catalysts
资金
- Global Frontier R&D Program Center for Hybrid Interface Materials (HIM) - Ministry of Science, ICTFuture Planning [2013-073298]
- National Research Foundation of Korea (NRF) by the Korea government (MSIP) [2013029776]
- Global Frontier R&D Program Center for Multiscale Energy System by NRF under Ministry of Science, ICT&Future Planning, Korea [0420-20130103]
- Core Technology Development Program of the Research Institute for Solar and Sustainable Energies (RISE/GIST)
- Korea Institute of Science and Technology Information (KISTI) [KSC-2013-C2008, KSC2013C2054]
- Leading Foreign Research Institute Recruitment Program through the National Research Foundation of Korea (NRF) - Ministry of Education, Science and Technology (MEST) [2012K1A4A3053565]
- New and Renewable Energy R&D Program under the Ministry of Knowledge Economy [20113020030020]
Nano-scale Pt particles are often reported to be more electrochemically active and stable in a fuel cell if properly displaced on support materials; however, the factors that affect their activity and stability are not well understood. We applied first-principles calculations and experimental measurements to well-defined model systems of N-doped graphene supports (NGNS) to reveal the fundamental mechanisms that control the catalytic properties and structural integrity of nano-scale Pt particles. DFT calculations predict thermodynamic and electrochemical interactions between N-GNS and Pt nanoparticles in the methanol oxidation reaction (MOR) and oxygen reduction reaction (ORR). Moreover, the dissolution potentials of the Pt nanoparticles supported on GNS and N-GNS catalysts are calculated under acidic conditions. Our results provide insight into the design of new support materials for enhanced catalytic efficiency and long-term stability.
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