Journal
APPLIED CATALYSIS A-GENERAL
Volume 669, Issue -, Pages -Publisher
ELSEVIER
DOI: 10.1016/j.apcata.2023.119491
Keywords
First -principles calculations; Fuel cell; Proton exchange membrane fuel cell (PEMFC); Electrocatalysts; Core -shell structures; High entropy alloy (HEA)
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This study demonstrates the significance of surface Pt atom arrangement for the efficiency of ORR in PEMFCs and reveals the correlation between Pt-Pt average distance and O2 dissociation barrier. Furthermore, the study discovers a robust correlation between the level of the catalyst's d-band center and O2 adsorption energy. High-entropy alloy substrates provide potential for controlling Pt arrangement and O2 dissociation barrier.
The efficiency of oxygen reduction reaction (ORR) in the proton-exchange membrane fuel cells (PEMFCs) heavily relies on the surface Pt atom arrangement, which can be represented by the Pt-Pt average distance. Here, we employed density functional theory (DFT) to examine the influence of Pt arrangement on the ORR efficiency of Cu@Pd core-shell and high-entropy alloy catalysts. Our DFT calculations reveal that a shorter Pt-Pt average distance on the surface leads to a lower O2 dissociation barrier. Nevertheless, a shorter Pt-Pt average distance is not thermodynamically favored for the Cu@Pt catalyst. Moreover, we discovered a robust correlation between the level of the d-band center of the catalyst and the O2 adsorption energy. To explore the potential of controlling Pt arrangement, we investigated the use of NbMoTaW high-entropy alloy (HEA) substrates. Our findings suggest that HEA substrates provide promising surface chemistry for tuning Pt arrangement and controlling the O2 dissociation barrier.
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