Theoretical study of CO and O2 adsorption and CO oxidation on linear-shape gold molecules (LGMn) (n=2, 4, 8, 16, and 24)

Ohkawa, Tetsuya; Kuramoto, K.

doi:10.1063/1.4962824

Cited by 5 publications

(2 citation statements)

References 65 publications

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“…Adsorption of O 2 onto small, unsupported Au n q (with n = 1–55 and q = −1,0,1) clusters has been extensively studied using DFT. ,,− Although the adsorption strength as well as the geometry depend on the calculation details, such as the employed exchange-correlation functional, several trends can be extracted.…”

Section: Effect Of the Surface Geometry On O2 Dissociationmentioning

confidence: 99%

O₂Activation by Metal Surfaces: Implications for Bonding and Reactivity on Heterogeneous Catalysts

et al. 2017

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The activation of O on metal surfaces is a critical process for heterogeneous catalysis and materials oxidation. Fundamental studies of well-defined metal surfaces using a variety of techniques have given crucial insight into the mechanisms, energetics, and dynamics of O adsorption and dissociation. Here, trends in the activation of O on transition metal surfaces are discussed, and various O adsorption states are described in terms of both electronic structure and geometry. The mechanism and dynamics of O dissociation are also reviewed, including the importance of the spin transition. The reactivity of O and O toward reactant molecules is also briefly discussed in the context of catalysis. The reactivity of a surface toward O generally correlates with the adsorption strength of O, the tendency to oxidize, and the heat of formation of the oxide. Periodic trends can be rationalized in terms of attractive and repulsive interactions with the d-band, such that inert metals tend to feature a full d band that is low energy and has a large spatial overlap with adsorbate states. More open surfaces or undercoordinated defect sites can be much more reactive than close-packed surfaces. Reactions between O and other species tend to be more prevalent than reactions between O and other species, particularly on more reactive surfaces.

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Section: Effect Of the Surface Geometry On O2 Dissociationmentioning

confidence: 99%

O₂Activation by Metal Surfaces: Implications for Bonding and Reactivity on Heterogeneous Catalysts

et al. 2017

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“…In the other adsorption site, CO displaced oxygen from the lattice forming CO 2 -like structure on the surface of CeO 2 . In CO 2 -like structure in C co2 , the bond distances of C–O were 1.2 and 1.3 Å. C–O bond distances in CO and CO 2 molecules were 1.12 and 1.16 Å . There was no stable formation of CO 3 -like structures on CeO 2 (111) (where two of lattice oxygens should interact with CO) because of large the distance between surface O–O of 3.9 Å. Adsorption energies on the two sites followed the order C co (−3.2 kcal/mol) > C co2 (2.2 kcal/mol) (see Figure ).…”

Section: Resultsmentioning

confidence: 97%

CO Oxidation over Ce_1–xPd_xO_2−δ Takes Place via Vacancy Hopping

Pentyala

Deshpande

2019

Ind. Eng. Chem. Res.

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Mechanism of CO oxidation over ceria-based catalysts has been widely accepted to follow Mars−van Krevelen (MvK) mechanism involving the lattice oxygen exchange. Adsorption of CO over the metallic sites, lattice oxygen exchange, and replenishment of the support by stream oxygen are considered to be the surface processes taking place during the MvK mechanism. This study reveals an alternative MvK-type mechanism for the reaction taking place over metal ion substituted ceria-based reduced catalysts involving hopping of vacancies. The mechanism was proposed on the basis of adsorption energetics of CO and O 2 , probed with the help of density functional theory calculations. The computational analysis of different molecular systems (CeO 2 , CeO 2−δ , and Ce 1−x Pd x O 2−δ ) under study showed that adsorption of O 2 takes place over the reduced catalyst and nonsequential adsorption of CO and O 2 takes place over Ce 1−x Pd x O 2−δ in contrast to sequential adsorption of O 2 followed by CO over CeO 2−δ . Differences in the elementary surface processes in the proposed mechanism with the established MvK mechanism are highlighted with the major observation being the differences in the lattice oxygen abstraction and vacancy hopping observed with newly proposed alternative MvK mechanism.

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Structure and reactivity of gold cluster protected by triphosphine ligands: DFT study

2019

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Theoretical study of CO and O2 adsorption and CO oxidation on linear-shape gold molecules (LGMn) (n=2, 4, 8, 16, and 24)

Cited by 5 publications

References 65 publications

O₂Activation by Metal Surfaces: Implications for Bonding and Reactivity on Heterogeneous Catalysts

O₂Activation by Metal Surfaces: Implications for Bonding and Reactivity on Heterogeneous Catalysts

CO Oxidation over Ce_1–xPd_xO_2−δ Takes Place via Vacancy Hopping

Structure and reactivity of gold cluster protected by triphosphine ligands: DFT study

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Theoretical study of CO and O2 adsorption and CO oxidation on linear-shape gold molecules (LGMn) (n=2, 4, 8, 16, and 24)

Cited by 5 publications

References 65 publications

O2Activation by Metal Surfaces: Implications for Bonding and Reactivity on Heterogeneous Catalysts

O2Activation by Metal Surfaces: Implications for Bonding and Reactivity on Heterogeneous Catalysts

CO Oxidation over Ce1–xPdxO2−δ Takes Place via Vacancy Hopping

Structure and reactivity of gold cluster protected by triphosphine ligands: DFT study

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O₂Activation by Metal Surfaces: Implications for Bonding and Reactivity on Heterogeneous Catalysts

O₂Activation by Metal Surfaces: Implications for Bonding and Reactivity on Heterogeneous Catalysts

CO Oxidation over Ce_1–xPd_xO_2−δ Takes Place via Vacancy Hopping