Transition metal clusters with precise numbers of atoms anchored on graphdiyne as multifunctional electrocatalysts for OER/ORR/HER: a computational study

Liu, Xin-Yang; Liu, Jing-Wei; Li, Gang; Zhao, Jing-Xiang

doi:10.1007/s12598-023-02611-7

Cited by 5 publications

(1 citation statement)

References 63 publications

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“…exhibit good performance in the field of catalysis. Whereas, the current design of heteronuclear DACs is mainly focused on the d-block transition metals themselves. − In addition, the reduction potentials of d-block transition metals vary greatly, limiting the application potential of the d-block metal pairs . The latest research studies demonstrates that the p-block metal-based SACs also displays satisfying electrocatalytic activity due to the delocalized p-band. ,− Luo and colleagues ascertained that p-block Sn–N–C SACs do not follow the usual linear relationships between the chemisorption strength of adsorbed reactive oxygen intermediates, which delivers four-electron ORR reactivity in acidic electrolytes .…”

Section: Introductionmentioning

confidence: 99%

p-d Orbital Hybridization Induced by Asymmetrical FeSn Dual Atom Sites Promotes the Oxygen Reduction Reaction

Wang,

Zhang,

Guo

et al. 2024

J. Am. Chem. Soc.

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With more flexible active sites and intermetal interaction, dualatom catalysts (DACs) have emerged as a new frontier in various electrocatalytic reactions. Constructing a typical p-d orbital hybridization between p-block and dblock metal atoms may bring new avenues for manipulating the electronic properties and thus boosting the electrocatalytic activities. Herein, we report a distinctive heteronuclear dual-metal atom catalyst with asymmetrical FeSn dual atom sites embedded on a two-dimensional C 2 N nanosheet (FeSn−C 2 N), which displays excellent oxygen reduction reaction (ORR) performance with a half-wave potential of 0.914 V in an alkaline electrolyte. Theoretical calculations further unveil the powerful p-d orbital hybridization between p-block stannum and dblock ferrum in FeSn dual atom sites, which triggers electron delocalization and lowers the energy barrier of *OH protonation, consequently enhancing the ORR activity. In addition, the FeSn−C 2 N-based Zn−air battery provides a high maximum power density (265.5 mW cm −2 ) and a high specific capacity (754.6 mA h g −1 ). Consequently, this work validates the immense potential of p-d orbital hybridization along dual-metal atom catalysts and provides new perception into the logical design of heteronuclear DACs.

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