Hydrogen molecule adsorption on Au_nPt (n = 1-12) clusters in comparison with corresponding pure Au_n+1(n = 1-12) clusters

Abstract

An all‐electron scalar relativistic calculation on the hydrogen molecule adsorption on platinum‐doped gold clusters has been performed in comparison with the corresponding pure gold clusters. The Pt site is the favored one for the adsorptions of AunPt (n = 1–12) clusters for a H2 molecule. The introduction of impurity Pt may reinforce the adsorption of H2 molecules and thus promote the reactivity enhancement of H2 molecules. In addition, the odd–even alterations of magnetic moment, electronic configuration and stability for AunPtH2 clusters and Aun+1H2 clusters are clearly observed and can be simply understood by considering the electron‐pairing effect.

H2 Adsorption on Cu4-xMx (M = Au, Pt; x = 0–4) Clusters: Similarities and Differences As Predicted by Density Functional Theory

“…This Cu atom is in the small diagonal of the rhombus, in agreement with the work of Zhao . In contrast, the H–H bond is cleaved on Au 4 , resulting in dissociative adsorption, in agreement with the work of Fang and Kuang (Zhao and co-workers did not investigate dissociative adsorption configurations for the Cu 4– x Au x clusters). The adsorption is always dissociative in the clusters containing Pt.…”

Density Functional Study of Molecular Hydrogen Adsorption on Small Gold–Copper Binary Clusters

“…The V site is the favored one for the adsorptions of Al n V (n = 1-13) clusters for a H 2 molecule [16]. The introduction of impurity Pt may reinforce the adsorption of H 2 molecules and thus promote the reactivity of Au n Pt (n = 1-12) clusters towards H 2 molecules [17]. H 2 is easily physically absorbed on the top Au atom of Al n Au clusters (n = 2-5, 7, 12, 13) with an end-on orientation rather than side-on orientation because of the more effective orbital overlap in the end-on orientation [18].…”

“…The theoretical studies of the adsorption and reaction of H 2 on bimetallic clusters have also appeared [16][17][18][19][20]. The V site is the favored one for the adsorptions of Al n V (n = 1-13) clusters for a H 2 molecule [16].…”

Density Functional Approach Toward the Adsorption of Molecular Hydrogen as Well as the Formation of Metal Hydride on Bare and Activated Carbon-Supported Rhodium Clusters

“…However, experimental and computational studies suggest that hydrogen molecule dissociates very easily on Pd surface even though subsurface binding interaction is energetically less favorable. − Adsorption and dissociation of H 2 catalyzed by bimetallic clusters have also been investigated theoretically. − V site of Al n V ( n = 1–13) is found to be more favorable for the adsorption of H 2 . On the other hand, platinum impurity enhances the reactivity of Au n Pt ( n = 1–12) toward adsorption of hydrogen . Hydrogen molecule is found to be easily adsorbed on the top Au atom of Al n Au ( n = 2–5, 7, 12, 13) with end-on orientation rather than side-on orientation because of the greater feasibility of orbital overlapping .…”

“…On the other hand, platinum impurity enhances the reactivity of Au n Pt (n = 1−12) toward adsorption of hydrogen. 20 Hydrogen molecule is found to be easily adsorbed on the top Au atom of Al n Au (n = 2−5, 7, 12, 13) with end-on orientation rather than side-on orientation because of the greater feasibility of orbital overlapping. 21 A detailed splitting mechanism of H−H bond at the molecular level for forming metal hydride-like compounds is still not clearly understood.…”