Adsorption energies of molecular oxygen on Au clusters

Ding, Xun‐Lei; Li, Zhenyu; Yang, Jinlong; Hou, J. G.; Zhu, Qingshi

doi:10.1063/1.1665323

Cited by 166 publications

(160 citation statements)

References 31 publications

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“…These structures are in a good agreement with those reported in previous theoretical studies; see, e.g., Refs. 32,56,57,58,59 In order to obtain the most stable configuration of C 2 H 4 adsorbed on neutral, anionic and cationic gold clusters, we have created a large number of starting geometries by adding C 2 H 4 molecule in different positions (up to 30) on the surface of the most stable cluster and up to eight isomer structures of the corresponding Au n , Au …”

Section: Theoretical Methodsmentioning

confidence: 99%

Adsorption of Ethylene on Neutral, Anionic, and Cationic Gold Clusters

Lyalin

Taketsugu

2010

J. Phys. Chem. C

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The adsorption of ethylene molecule on neutral, anionic and cationic gold clusters consisting of up to 10 atoms has been investigated using density-functional theory. It is demonstrated that C 2 H 4 can be adsorbed on small gold clusters in two different configurations, corresponding to the π-and di-σ -bonded species. Adsorption in the π-bonded mode dominates over the di-σ mode over all considered cluster sizes n, with the exception of the neutral C 2 H 4 −Au 5 system. A striking difference is found in the size-dependence of the adsorption energy of C 2 H 4 bonded to the neutral gold clusters in the π and di-σ configurations. The important role of the electronic shell effects in the di-σ mode of ethylene adsorption on neutral gold clusters is demonstrated. It is shown that the interaction of C 2 H 4 with small gold clusters strongly depends on their charge. The typical shift in the vibrational frequencies of C 2 H 4 adsorbed in the π-and the di-σ configurations gives a guidance to experimentally distinguish between the two modes of adsorption.

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Section: Theoretical Methodsmentioning

confidence: 99%

Adsorption of Ethylene on Neutral, Anionic, and Cationic Gold Clusters

Lyalin

Taketsugu

2010

J. Phys. Chem. C

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“…According to the Bader analysis, the charge localized on the O 2 adsorbed in on-top configuration is -0.92e, where e is an elementary charge. Such mechanism of the charge-transfer-mediated activation of O 2 has been intensively studied for O 2 adsorbed on metal clusters; see, e.g., refs [11,16,17,19,[21][22][23][24][25][26][27] and references therein. Adsorption of O 2 on h-BN/Ni(111) in a bridge configuration results in a further population of the down-spin 2π * orbital which becomes completely occupied and lies below the Fermi level.…”

Section: Adsorption Of O 2 On a Free And Metal Supported H-bn Monolayermentioning

confidence: 99%

“…In the case of O 2 adsorption on the V B defect in h-BN monolayer oxygen molecule is partially dissociated with the distance between O atoms of 1.79 A. Activation of the adsorbed O 2 is accompanied by the charge transfer from the defected surface to the oxygen. Such mechanism of the charge-transfer-mediated activation of O 2 has been intensively studied for O 2 adsorbed on metal clusters; see, e.g., [11,18,[21][22][23][24][25][26][27] and references therein. As it was discussed in [13] the h-BN monolayer with B N , V N , and V B defects can not be a good catalyst due to the strong bonding of O 2 to the surface.…”

Section: Introductionmentioning

confidence: 99%

Adsorption and Catalytic Activation of the Molecular Oxygen on the Metal Supported h-BN

et al. 2014

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Adsorption and catalytic activation of the molecular oxygen on the hexagonal boron nitride (h-BN) monolayer supported on Ni(111) and Cu(111) surfaces have been studied theoretically using density functional theory. It is demonstrated that an inert h-BN monolayer can be functionalized and become catalytically active on the transition metal support as a result of mixing of the metal d and h-BN π bands.

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“…The predicted global minimum with O 2 bridging between two Au atoms is in accordance with most recent published theoretical work, 10,11 while older studies reported the end-on structure to be the global minimum. 12,27,28 Some studies used the end-on species as the reactant rather than the global minimum bridging structure. The latter species is the starting structure ͑reactant͒ presented as the first minimum ͑min1, the first point along the x-axis͒ in Fig.…”

Section: Resultsmentioning

confidence: 99%

Reaction mechanism of the direct gas phase synthesis of H2O2 catalyzed by Au3

Njegic¹,

Gordon²

2008

The Journal of Chemical Physics

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The gas phase reaction of molecular oxygen and hydrogen catalyzed by a Au3cluster to yield H2O2 was investigated theoretically using second order Z-averaged perturbation theory, with the final energies obtained with the fully size extensive completely renormalized CR-CC(2,3) coupled clustertheory. The proposed reaction mechanism is initiated by adsorption and activation of O2 on the Au3cluster. Molecular hydrogen then binds to the Au3O2 global minimum without an energy barrier. The reaction between the activated oxygen and hydrogen molecules proceeds through formation of hydroperoxide (HO2) and a hydrogen atom, which subsequently react to form the product hydrogen peroxide. All reactants, intermediates, and product remain bound to the goldcluster throughout the course of the reaction. The steps in the proposed reaction mechanism have low activation energy barriers below 15kcal∕mol. The overall reaction is highly exothermic by ∼30kcal∕mol. KeywordsGold, Hydrogen reactions, Activation energies, Reaction mechanisms, Density functional theory Disciplines Chemistry CommentsThe following article appeared in Journal of Chemical Physics 129 (2008) The gas phase reaction of molecular oxygen and hydrogen catalyzed by a Au 3 cluster to yield H 2 O 2 was investigated theoretically using second order Z-averaged perturbation theory, with the final energies obtained with the fully size extensive completely renormalized CR-CC͑2,3͒ coupled cluster theory. The proposed reaction mechanism is initiated by adsorption and activation of O 2 on the Au 3 cluster. Molecular hydrogen then binds to the Au 3 O 2 global minimum without an energy barrier. The reaction between the activated oxygen and hydrogen molecules proceeds through formation of hydroperoxide ͑HO 2 ͒ and a hydrogen atom, which subsequently react to form the product hydrogen peroxide. All reactants, intermediates, and product remain bound to the gold cluster throughout the course of the reaction. The steps in the proposed reaction mechanism have low activation energy barriers below 15 kcal/ mol. The overall reaction is highly exothermic by ϳ30 kcal/ mol.

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Adsorption energies of molecular oxygen on Au clusters

Cited by 166 publications

References 31 publications

Adsorption of Ethylene on Neutral, Anionic, and Cationic Gold Clusters

Adsorption of Ethylene on Neutral, Anionic, and Cationic Gold Clusters

Adsorption and Catalytic Activation of the Molecular Oxygen on the Metal Supported h-BN

Reaction mechanism of the direct gas phase synthesis of H2O2 catalyzed by Au3

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