CO oxidation on Pt based binary and ternary alloy nanocatalysts: Reaction pathways and electronic descriptor

Anjana Tripathi, Chavana Hareesh, S. Sinthika, Gunther Andersson, Ranjit Thapa

    Research output: Contribution to journalArticlepeer-review

    Abstract

    The design of stable, highly active heterogeneous nanocatalyst with no CO poisoning is a challenge for the catalytic converter industry. This can be achieved by defining electronic descriptor and by understanding the bonding mechanism. We present results using density functional theory to design optimal metal nanoalloy catalysts for CO oxidation. The adsorption configuration of O2 and O on different active sites is studied in detail to find the efficient reaction pathway for CO oxidation. The varying extent of back-donation of charge is found to be the factor deciding the CO tolerance. The trade-off between the activity and CO tolerance signifies that there is an upper limit for alloying Pt with Ni and Co. An electronic descriptor based on the occupancy of the d orbital and d band center of the host atom is defined to explain the site dependent activity of nanocatalysts. The role of underneath carbon surface on the CO oxidation activity of metal sites and CO poisoning is described.

    Original languageEnglish
    Article number146964
    Number of pages9
    JournalApplied Surface Science
    Volume528
    DOIs
    Publication statusPublished - 30 Oct 2020

    Keywords

    • Adsorption
    • Descriptor
    • DFT
    • Heterogeneous catalyst
    • Metal catalyst
    • Oxidation

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