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<p>Structures, stabilities, electronic properties and HCOOH adsorption of Pd<sub><i>x</i></sub>Mo<sub><i>y</i></sub> (<i>x</i> + <i>y</i> = 4) nanoclusters have been assessed by DFT calculations. Various possible configurations of the clusters have been optimized to identify the ground state geometry for each system. Pd<sub>4</sub> and Pd<sub>3</sub>Mo clusters have been found to be more stable than their neighbouring tetramers, and the reactivity of the Pd<sub>4</sub> cluster can be enhanced by alloying with Mo. The analysis of the electronic properties of the tetramers has shown their tendency towards accepting electrons. It has also revealed that Pd atoms acquire negative charge indicative of a charge transfer from Mo to Pd atoms within the clusters. A preliminary assessment of the interactions and stabilities of the Pd<sub><i>x</i></sub>Mo<sub><i>y</i></sub> tetramers on graphene support has also been performed. The results suggest that the Pd<sub>3</sub>Mo cluster bind more strongly to the graphene support as compared to the other tetramers. In addition, the use of the graphene support promotes the reactivities of the Pd<sub><i>x</i></sub>Mo<sub><i>y</i></sub> clusters. The results have also indicated that HCOOH molecule prefers to adsorb at Mo atoms on the Pd<sub>3</sub>Mo and PdMo<sub>3</sub> clusters, while the Pd site is more preferred on the Pd<sub>2</sub>Mo<sub>2</sub> tetramer. The evaluation of formic acid oxidation (FAO) mechanism on the Pd<sub>2</sub>Mo<sub>2</sub> cluster has revealed that the direct formate pathway is energetically more favourable than the corresponding carboxyl pathway. Additionally, the direct pathway of the reaction is found to be easier than the indirect pathway.</p>

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A DFT Assessment of PdxMoy (x + y = 4) Nanoclusters: Structures, Stabilities, Electronic Properties and HCOOH Adsorption

  • 期刊论文

  • 发表日期：

    2026年5月7日

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  • Faisal A. Al-Odail,
  • SK Safdar Hossain

摘要

Structures, stabilities, electronic properties and HCOOH adsorption of PdxMoy (x + y = 4) nanoclusters have been assessed by DFT calculations. Various possible configurations of the clusters have been optimized to identify the ground state geometry for each system. Pd4 and Pd3Mo clusters have been found to be more stable than their neighbouring tetramers, and the reactivity of the Pd4 cluster can be enhanced by alloying with Mo. The analysis of the electronic properties of the tetramers has shown their tendency towards accepting electrons. It has also revealed that Pd atoms acquire negative charge indicative of a charge transfer from Mo to Pd atoms within the clusters. A preliminary assessment of the interactions and stabilities of the PdxMoy tetramers on graphene support has also been performed. The results suggest that the Pd3Mo cluster bind more strongly to the graphene support as compared to the other tetramers. In addition, the use of the graphene support promotes the reactivities of the PdxMoy clusters. The results have also indicated that HCOOH molecule prefers to adsorb at Mo atoms on the Pd3Mo and PdMo3 clusters, while the Pd site is more preferred on the Pd2Mo2 tetramer. The evaluation of formic acid oxidation (FAO) mechanism on the Pd2Mo2 cluster has revealed that the direct formate pathway is energetically more favourable than the corresponding carboxyl pathway. Additionally, the direct pathway of the reaction is found to be easier than the indirect pathway.