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

《科学通报:英文版》2017年 第19期 | Gan Luo Yu Wang Yafei Li   Jiangsu Collaborative Innovation Centre of Biomedical Functional Materials Jiangsu Key Laboratory of New Power Batteries School of Chemistry and Materials Science Nanjing Normal University Nanjing 210023 China
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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.
【分 类】【数理科学和化学】 > 化学 > 无机化学 > 金属元素及其化合物 > 第Ⅷ族金属元素及其化合物 > 铁系金属元素 > 铁Fe
【关键词】 还原催化剂 氧还原反应 铁卟啉 计算 二维 燃料电池技术 非铂催化剂 密度函数理论
【出 处】 《科学通报:英文版》2017年 第19期 1337-1343页 共7页
【收 录】 中文科技期刊数据库