Journal
ACS CATALYSIS
Volume 6, Issue 3, Pages 1553-1558Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acscatal.5b02731
Keywords
catalysis; oxygen evolution reaction; oxygen reduction reaction; first-principle modeling; doping; graphene
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Funding
- Air Forces MURI program [FA9550-12-1-0037]
- National Science Foundation [NSF-AIR-IIP-1343270, NSF-CMMI-1363123]
- Directorate For Engineering
- Div Of Industrial Innovation & Partnersh [1343270] Funding Source: National Science Foundation
- Div Of Civil, Mechanical, & Manufact Inn
- Directorate For Engineering [1363123, 1400274] Funding Source: National Science Foundation
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Dual-element-doped carbon nanomaterials are demonstrated to be more efficient bifunctional catalysts than noble metals to catalyze two key chemical reactions: oxygen reduction reaction (ORR) and oxygen evolution reaction (OER) in regenerative fuel cells and metal air batteries. Moreover, to accelerate the search for the best metal-free catalysts, an activity descriptor is identified for the codoped carbon nanomaterials, which correlates doping structures to their catalytic activities. These predictions are supported by experimental data. Our work also predicts that the synergistic effect of codoping occurs within a certain distance between the codopants. The descriptor enables rational design of new bifunctional catalysts.
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