Abstract
The structural and electronic properties of the M13Pt42 (M = Al, Ga, In, Mg, Ca, Sr) clusters, in which the core–shell icosahedral M13 substructures are non-transition metal (TM) elements, are investigated by using first-principles method. Our calculations show that Mg13Pt42, Al13Pt42, Ga13Pt42 acted as oxygen reduction reaction (ORR) catalysts is stable while considering both the core–shell interaction energy (Ecs) and the potential energy (Udiss). By analyzing the partial density of state, we find that it is more favorable to form p–d hybridization than to form d–d hybridization when p-block element cores interact with Pt shell. The absorption energies of O atom show that the adsorption energy of surface is closely related to the charge that the surface gains. Our work may find out new Pt-alloy catalysts for enhancing the ORR activity.
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Acknowledgements
This work is supported by the National Basic Research Program of China (973 Program) under Grant No. 2014CB643900, the Open Fund of IPOC (BUPT), the Open Program of State Key Laboratory of Functional Materials for Informatics, and the Fundamental Research Funds for the Central Universities (No. 2015RC28). P.F.Guan acknowledges the computational support from the Beijing Computational Science Research Center (CSRC).
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Ruan, CJ., Han, LH., Chen, X. et al. First Principles Calculations of Electronic Properties on M13Pt42 (M = Al, Ga, In, Mg, Ca, Sr). J Clust Sci 28, 1749–1759 (2017). https://doi.org/10.1007/s10876-017-1183-3
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DOI: https://doi.org/10.1007/s10876-017-1183-3