Journal
SCIENCE BULLETIN
Volume 62, Issue 19, Pages 1337-1343Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.scib.2017.08.015
Keywords
Electrocatalyst; ORR; 2D materials; DFT computations
Categories
Funding
- National Natural Science Foundation of China [21403115, 21522305]
- Natural Science Foundation of Jiangsu Province [BK20150045]
- Innovation Project in Jiangsu Province [KYZZ16-0454]
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The development of non-platinum (Pt) oxygen reduction reaction (ORR) catalysts with high activity and low cost is of great importance for large-scale commercialization of fuel cells. By means of density functional theory (DFT) computations, we theoretically identified that two-dimensional (2D) iron-porphyrin (Fe-Pp) sheet, in which the active Fe sites are distributed regularly and separately, is an appealing candidate. The pristine Fe-Pp sheet exhibits considerably high catalytic activity and four-electron selectivity for ORR. Especially, the adsorption of ORR intermediates on Fe-Pp sheet can be significantly weakened by the addition of axial cyanogen (CN) ligand, resulting in pronouncedly enhanced ORR activity. More interestingly, the d band center of CN attached Fe-Pp (Fe-Pp-CN) sheet can be further tuned by applying the external tensile or compressive strain, leading to an enhancement or suppression of ORR catalytic performance. In particular, under a small biaxial tensile strain of 2%, the ORR activity of Fe-Pp-CN sheet is even higher than that of Pt and reaches to the top of activity volcano. Our studies open new ways to design effective non-Pt ORR catalysts for fuel cell technology. (C) 2017 Science China Press. Published by Elsevier B.V. and Science China Press. All rights reserved.
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