Density functional study of CO binding on small AgnPdm clusters

Zhao, Shuang; Ren, YunLi; Ren, Yunlai; Wang, Jianji; Yin, Weiping

doi:10.1016/j.theochem.2010.05.032

Cited by 10 publications

(6 citation statements)

References 33 publications

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“…Besides, the values in Tables 2-5 show that the E ads for a given bimetallic cluster and geometry is much greater when the hydrogen atoms are around Pd site. Similar trends have been previously reported for CO and NO interactions with Ag n Pd m clusters [52,53].…”

Section: Adsorption Energiessupporting

confidence: 90%

“…The calculations also show that the ground state con gurations of both Pd 3 Ag and Pd 2 Ag 2 clusters are similar to that of Pd 4 , while that of PdAg 3 cluster is similar to that of Ag 4 indicating that the elemental content dominates the con guration of the Pd n Ag m tetramer. Similar structural properties have been previously reported for Ag-Pd clusters [3,52].…”

Section: Introductionsupporting

confidence: 88%

“…Zhao et.al. have indicated that a preferential binding of both CO [52] and NO [53] molecules takes place on Pd sites when both elements co-exist in the cluster. The authors have also found that the binding energy in both cases increases with increasing Pd content in the cluster.…”

Section: Introductionmentioning

confidence: 99%

“…The reliability of this method for the study of molecular hydrogen adsorption on Pd n Ag m clusters has been initially assessed by calculating the binding energies, bond lengths and vibrational frequencies of Pd 2 , Ag 2 , PdAg, PdH, AgH and H 2 dimers at the B3P86 / Lanl2DZ level of theory alongside the PW91PW91 and B3LYP methods. The PW91PW91 method has been previously employed for the study of CO and NO bindings on small Ag n Pd m clusters [52,53] and atomic hydrogen interaction with Ag n Pd clusters [21]. In addition, the B3LYP method has been used for the study of molecular hydrogen interaction with various transition metal homonuclear and heteronuclear dimers [19].…”

Section: Introductionmentioning

confidence: 99%

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A density functional theory study of adsorption and dissociation of H2 molecule on small PdnAgm (n + m ≤ 4) metal clusters

Al-Odail

Mazher²

2022

Struct Chem

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The adsorption and dissociation of hydrogen molecule on small Pd n Ag m (n + m ≤ 4) clusters is studied employing density functional theory (DFT) calculations. The lowest energy structures of the Pd n Ag m clusters are initially presented. Based on the obtained structures, various geometries of H 2 adorption and dissociation with these clusters are examined. The cluster size and composition of the Pd n Ag m clusters are found to control the nature of the adsorption process. The results suggest that molecular adsorption is more favourable on the Pd atom and mixed clusters, while hydrogen dissociation is more favourable on the Pd n (n = 2-4) clusters. The Pd dimer and trimer are found to be the most reactive clusters for hydrogen adsorption, while single Ag atom is the least reactive one. The natural bond orbital (NBO) population analysis indicates that hydrogen atoms tend to draw electrons from the metal clusters in the dissociative form and donate electrons to the metal clusters in the molecular adsorption form. The density of states (DOS) of the Pd n Ag m trimers are also presented and discussed.

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Section: Adsorption Energiessupporting

confidence: 90%

Section: Introductionsupporting

confidence: 88%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

A density functional theory study of adsorption and dissociation of H2 molecule on small PdnAgm (n + m ≤ 4) metal clusters

Al-Odail

Mazher²

2022

Struct Chem

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“…5b ) also suggests that the size is very small (<2 nm) and results in poor image resolution. Because the binding strength of CO with Pd is much stronger than that of CO with Ag (refs 54 , 55 ), the CO molecules on the Ag–Pd bimetallic nanoparticle dominantly reside on Pd atoms.…”

Section: Methodsmentioning

confidence: 99%

Two distinctive energy migration pathways of monolayer molecules on metal nanoparticle surfaces

Chen

et al. 2016

Nat Commun

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Energy migrations at metal nanomaterial surfaces are fundamentally important to heterogeneous reactions. Here we report two distinctive energy migration pathways of monolayer adsorbate molecules on differently sized metal nanoparticle surfaces investigated with ultrafast vibrational spectroscopy. On a 5 nm platinum particle, within a few picoseconds the vibrational energy of a carbon monoxide adsorbate rapidly dissipates into the particle through electron/hole pair excitations, generating heat that quickly migrates on surface. In contrast, the lack of vibration-electron coupling on approximately 1 nm particles results in vibrational energy migration among adsorbates that occurs on a twenty times slower timescale. Further investigations reveal that the rapid carbon monoxide energy relaxation is also affected by the adsorption sites and the nature of the metal but to a lesser extent. These findings reflect the dependence of electron/vibration coupling on the metallic nature, size and surface site of nanoparticles and its significance in mediating energy relaxations and migrations on nanoparticle surfaces.

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Adsorption of NO2 on Small Silver Clusters with Copper Impurity: A Density Functional Study

Zhao

Ren

et al. 2012

J Clust Sci

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Density functional study of CO binding on small AgnPdm clusters

Cited by 10 publications

References 33 publications

A density functional theory study of adsorption and dissociation of H2 molecule on small PdnAgm (n + m ≤ 4) metal clusters

A density functional theory study of adsorption and dissociation of H2 molecule on small PdnAgm (n + m ≤ 4) metal clusters

Two distinctive energy migration pathways of monolayer molecules on metal nanoparticle surfaces

Adsorption of NO2 on Small Silver Clusters with Copper Impurity: A Density Functional Study

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