Abstract:
The adsorption of carbon monoxide (CO) on nanoscale clusters is a topic of significant interest for catalytic and gas sensing applications. Quantum mechanical density functional theory (DFT) and molecular mechanics (MM) simulations were employed to investigate the interactions between carbon monoxide (CO) and Pt3, Pd3, Pd-doped Pt2, and Pt-doped Pd2 clusters. The aim of this research was to study the adsorption of CO on these clusters and understand the resulting changes in geometric and electronic properties. Our methodology involved performing DFT calculations to determine the adsorption energies, examining the bond lengths and binding energies of CO, and analyzing the electronic properties of the clusters. The key findings of our study revealed favorable adsorption of CO on all clusters, with notable modifications in bond lengths and binding energies. Among the clusters, Pt-doped Pd2 exhibited the highest adsorption energy, suggesting its potential as an efficient catalyst for CO removal and oxidation. Furthermore, the electronic properties of the clusters provided insights into their suitability for CO sensing applications. Overall, our research contributes to the understanding of CO adsorption behavior on nanoscale clusters and highlights the significance of Pt-doped Pd2 in CO-related applications, such as catalysis and gas sensing.
