Journal
CARBON
Volume 114, Issue -, Pages 619-627Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.carbon.2016.12.061
Keywords
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Funding
- National Natural Science Foundation of China [21503210, 21521092, 21673220]
- Jilin Province Youth Fund [20130522141JH]
- Jilin Province Natural Science Foundation [20150101012JC]
- Special Program for Applied Research on Super Computation of the NSFC-Guangdong Joint Fund (the second phase)
- Department of Science and Technology of Sichuan Province [2011GZX0077, 2012JZ0007, 2014HH0049]
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Designing the low cost, long durability and high efficient substitutes for platinum (Pt) electrocatalyst to facilitate ORR is significant for the large-scale commercial application of fuel cells. In this work, single Pd atoms supported on graphitic carbon nitride (i.e., Pd/g-C3N4) with different Pd coverages acting as electrocatalyst for ORR is investigated by using the density functional theory calculations. Our study shows that the doping of Pd atoms can effectively decompose H2O2, leading to a four-electron mechanism via the sequential hydrogenation of *O-2 giving *O+*H2O on Pdx/g-C3N4 (x = 1-4). With the increase of Pd coverages, the energy barriers increase in the rate determining step, which are 0.39 eV, 0.63 eV, 0.68 eV and 2.61 eV for Pdx/g-C3N4 (x = 1-4), respectively. This implies that Pdx/g-C3N4 (x = 1-3) have lower energy barrier than Pt (calculated value 0.80 eV), showing high ORR activity compared with Pt. The oxidized Pd-2/g-C3N4 (i.e., Pd-2/g-C3N4-O) shows similar ORR activity to Pd-2/g-C3N4, but with different rate determining step. The working potentials are also discussed for the studied catalysts. Especially, the working potential for Pd-2/g-C3N4 is up to 0.60 V, comparable to calculated value 0.73 V for Pt/Cu(100). (C) 2016 Elsevier Ltd. All rights reserved.
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