Enhancing oxygen reduction reaction with Pt-decorated Cu@Pd and high-entropy alloy catalysts: Insights from first-principles analysis of Pt arrangement

Ming Yi Chen, Tran Ngoc Thanh Thuy, Ahmed Abubakar Alao, Wen Dung Hsu

Research output: Contribution to journalArticlepeer-review

Abstract

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.

Original languageEnglish
Article number119491
JournalApplied Catalysis A: General
Volume669
DOIs
Publication statusPublished - 2024 Jan 5

All Science Journal Classification (ASJC) codes

  • Catalysis
  • Process Chemistry and Technology

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