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Establishing a theoretical insight for penta-coordinated ironnitrogen-carbon catalysts toward oxygen reaction

Nano Research 2022年第7期15卷 6067-6075页

作者： Ruihu Lu Chenxi Quan Chengyi Zhang Qiu He Xiaobin Liao Zhaoyang Wang Yan Zhao State Key Laboratory of Silicate Materials for Architectures International School of Materials Science and EngineeringWuhan University of TechnologyWuhan 430070China The Institute of Technological Sciences Wuhan UniversityWuhan 430072China

Developing highly active iron-nitrogen-carbon catalysts for electrocatalytic oxygen reduction reactions(ORR)is pivotal to future energy *** penta-coordinated Fe-N-C with an augmented activity toward the oxygen reduction has been regarded as one of the promising candidates to replace platinum-based ORR ***,the lack of pertinent fundamental understanding hinders further optimizing the catalytic activity of such ***,through density functional theory(DFT)calculations,we systematically investigated the catalytic activity and ligand/metal coordination effects of 17 penta-coordinated FeN-C catalysts(labeled as FeNC-Xs,X denotes axial ligand).Our results not only show the theoretical overpotential of FeNC-Xs is lower than that of conventional tetra-coordinated Fe-N-C catalysts(labeled as FeNC),verifying the preeminent performance of FeNC-Xs,but also further indicate that the axial coordination effect of X ligands can decrease the orbital hybridization of Fe active center with ORR-relevant intermediates,sequentially accelerating the *** importantly,we reveal that the catalytic activity of FeNC-Xs increases with a decreased electronegativity of X ligands,which can be utilized to describe the axial coordination effect for *** findings can deeply advance the understanding of penta-coordinated iron-nitrogencarbon catalysts,which provide timely guidelines for designing optimum Fe-N-C based catalysts.

关键词： iron-nitrogen-carbon catalysts axial ligands first-principles calculations oxygen reduction reactions orbital hybridization

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Formation of heterocaryotic and homonuclear bridged–dimeric complexes on surface

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Chinese Chemical Letters 2016年第4期27卷 602-606页

作者： Yan-Fang Geng Shi-Li Wu Jing Xu Hong-Liang Dai Xiao-Kang Li Ke Deng Qing-Dao Zeng CAS Key Laboratory of Standardization and Measurement for Nanotechnology CAS Center for Excellence in Nanoscience National Center for Nanoscienceand Technology (NCNST) Beijing 100190 China Key Laboratory of Organo-pharmaceutical Chemistry. Gannan Normal University Ganzhou 341000 China

The formation of coordinated dimeric complexes bridged by axial ligands on surface is observed with the help of a 1,3,5-tris（10-carboxydecyloxy）benzene（TCDB） template through scanning tunneling microscopy（STM）. STM images of molecular adlayers of zinc tetraphenylporphyrin（Zn TPP）, zinc phthalocyanine（Zn Pc）, and their mixture are reported. Zn TPP and Zn Pc can spontaneously form highly an ordered structure with a 1：1 molar ratio, which is different from that of individual Zn Pc. The coordinated bimolecular complexes bridged with axial ligands, simply as Zn Pc–DPP–Zn TPP and Zn Pc–DPE–Zn Pc, are presented and the corresponding surface structures are compared. Zn Pc and Zn TPP can be connected by an axial ligand DPP and formed assembled structures out of surface. Two types of arrays with entirely new structure are obtained for the Zn Pc–DPE–Zn Pc complex. These bridged hybrid complexes provide an example of design of self-organized crystals on the basis of coordination through non-covalent interactions.

关键词： Coordinated dimeric complexes Zinc tetraphenylporphyrin(ZnTPP) Zinc phthalocyanine(ZnPc) Scanning tunneling microscopy(STM) axial ligands

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