Two-dimensional iron-porphyrin sheet as a promising catalyst for oxygen reduction reaction: a computational study

• 来源期刊: 科学通报（英文版）
• 年，卷（期）: 2017,（19）
• 页码范围: 1337-1343
• 页数: 7页
• 语种: 英文

摘要

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.