Oxygen dissociation on palladium and gold core/shell nanoparticles

Aleksandar Tsekov Staykov, Durgesh Derekar, Keisuke Yamamura

    Research output: Contribution to journalArticlepeer-review

    12 Citations (Scopus)


    Oxygen dissociation reaction on gold, palladium, and gold-palladium core/shell nanoparticles was investigated with plane wave basis set, density functional theory. Bader population analysis of charge and electron distribution was employed to understand the change of catalytic activity as a function of the nanopaticle composition. The nanoparticles’ electronic properties were investigated and the degree of core/shell charge polarization was estimated for each composition. It was found that surface polarization plays an important role in the catalysis of the initial step of electrophile reactions such as oxygen dissociation. We have investigated the O2 adsorption energy on each nanoparticle and the activation barrier for the oxygen dissociation reaction as a function of the nanoparticle structure. Furthermore, we have investigated the influence of surface geometry, that is., surface bond lengths on the catalytic activity. We have compared the electronic and the geometry effects on the oxygen activation and dissociation. Our design rules for core/shell nanoparticles offer an effective method for control of the surface catalytic activity. Palladium and gold are often used as catalysts in synthetic chemistry. First-principles calculations elucidate the mechanisms that control the surface reactivity of gold, palladium, and gold-palladium core shell nanoparticles in oxygen dissociation reactions. Oxygen dissociation is promoted on the gold surface of gold/palladium core-shell nanoparticles by favorable electron transfer from the core to the shell. Such core-shell electronic effects can be used for fine-tuning the nanoparticles catalytic activity.

    Original languageEnglish
    Pages (from-to)1486-1492
    Number of pages7
    JournalInternational Journal of Quantum Chemistry
    Issue number20
    Publication statusPublished - Oct 15 2016

    All Science Journal Classification (ASJC) codes

    • Atomic and Molecular Physics, and Optics
    • Condensed Matter Physics
    • Physical and Theoretical Chemistry


    Dive into the research topics of 'Oxygen dissociation on palladium and gold core/shell nanoparticles'. Together they form a unique fingerprint.

    Cite this