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<p>Core–shell nanoclusters have emerged as promising candidates for gas-sensing applications due to their tunable electronic structures. In this work, the CO sensing potentials of Ag@Au, Pd@Au, and Ag@Pd core–shell nanoclusters were systematically investigated using quantum chemical calculations. Key electronic descriptors, including ionization potential, electron affinity, global electrophilicity index, HOMO–LUMO energy gap, and projected density of states, were analyzed. The results reveal that Au-shell nanoclusters (Ag@Au and Pd@Au) retain high electrophilicity and electronic stability, closely resembling monometallic Au, while allowing modulation through core substitution. In contrast, the Pd-shell Ag@Pd cluster exhibits reduced electrophilicity, narrower HOMO–LUMO separation, and enhanced electronic flexibility. CO adsorption studies demonstrate that Ag@Au and Pd@Au favor moderate, C-end adsorption with comparable interaction energies governed by the Au shell, whereas Ag@Pd supports multiple adsorption configurations, including a strongly chemisorbed multi-centered state with pronounced charge transfer and π-backdonation. The combined electronic and adsorption analyses highlight the critical role of core–shell architecture in governing charge-transfer behavior and interaction strength, providing insights into the rational design of bimetallic nanoclusters for CO gas sensing applications.</p>

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Theoretical study on core–shell modulation of electronic structure and CO gas sensing in Ag@Au, Pd@Au, and Ag@Pd bimetallic nanoclusters

  • 期刊论文

  • 发表日期：

    2026年2月10日

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  • Nguyen Huu Hieu,
  • Nguyen Thi Huyen,
  • Nguyen Dinh Thoai,
  • Nguyen Ngoc Ha,
  • Nguyen Thi Thu Ha

摘要

Core–shell nanoclusters have emerged as promising candidates for gas-sensing applications due to their tunable electronic structures. In this work, the CO sensing potentials of Ag@Au, Pd@Au, and Ag@Pd core–shell nanoclusters were systematically investigated using quantum chemical calculations. Key electronic descriptors, including ionization potential, electron affinity, global electrophilicity index, HOMO–LUMO energy gap, and projected density of states, were analyzed. The results reveal that Au-shell nanoclusters (Ag@Au and Pd@Au) retain high electrophilicity and electronic stability, closely resembling monometallic Au, while allowing modulation through core substitution. In contrast, the Pd-shell Ag@Pd cluster exhibits reduced electrophilicity, narrower HOMO–LUMO separation, and enhanced electronic flexibility. CO adsorption studies demonstrate that Ag@Au and Pd@Au favor moderate, C-end adsorption with comparable interaction energies governed by the Au shell, whereas Ag@Pd supports multiple adsorption configurations, including a strongly chemisorbed multi-centered state with pronounced charge transfer and π-backdonation. The combined electronic and adsorption analyses highlight the critical role of core–shell architecture in governing charge-transfer behavior and interaction strength, providing insights into the rational design of bimetallic nanoclusters for CO gas sensing applications.