Substitution of O with a Single Au Atom as an Electron Acceptor in Al Oxide Clusters

Mafuné, Fumitaka; Liu, Xinan; Zhang, Yufei; Kudoh, Shinzoh

doi:10.1021/acs.jpca.0c06269

Cited by 3 publications

(2 citation statements)

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“…A wide variety of methods are available, including basin-hopping methods, 92 genetic algorithms, 93,94 and random positioning. 95,96…”

Section: Methodsmentioning

confidence: 99%

“…A wide variety of methods are available, including basin-hopping methods, 92 genetic algorithms, 93,94 and random positioning. 95,96 We have used the following procedure. For the initial global structure optimizations, low-energy geometries are explored using small basis sets such as the Los Alamos National Laboratory 2-Double-ζ (LANL2DZ) basis sets with >1000 initial geometries in which atoms are randomly positioned in a 3D space on the condition that given Please do not adjust margins Please do not adjust margins two atoms are located within a reasonable distance.…”

Section: Dft Calculationsmentioning

confidence: 99%

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Zooming in on the initial steps of catalytic NO reduction using metal clusters

Bakker

Mafuné

2022

Phys. Chem. Chem. Phys.

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“…A wide variety of methods are available, including basin-hopping methods, 92 genetic algorithms, 93,94 and random positioning. 95,96…”

Section: Methodsmentioning

confidence: 99%

Section: Dft Calculationsmentioning

confidence: 99%

Zooming in on the initial steps of catalytic NO reduction using metal clusters

Bakker

Mafuné

2022

Phys. Chem. Chem. Phys.

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Temperature‐Dependent Diels‐Alder Cycloaddition on Polyoxometalate‐Supported Single‐Atom Catalysts M₁/PTA (M=Mn, Fe, Co, Ru, Rh, Pd, Os, Ir and Pt; PTA=[PW₁₂₄₀]³⁻)

et al. 2021

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Diels-Alder (DÀ A) reaction shaped both the art and science of total synthesis to some degree, while the effect of temperature on DÀ A activity over polyoxometalates supported single-atom catalysts (SACs) has been infrequently studied and simulated using theoretical calculations. Herein, cycloaddition of 1,3butadiene (C 4 H 6 ) and ethylene (C 2 H 4 ) was employed as a model DÀ A reaction. The multitudes of SACs M 1 /PTA (M=Mn, Fe, Co, Ru, Rh, Pd, Os, Ir and Pt; PTA=[PW 12 O 40 ] 3À ) were examined by DFT-M06l computations to understand the reaction mechanism on a molecular level. The adsorption energies of reactant and product, and activation energy barriers for all the studied SAC systems have the same variation trends with the temperature variations. Considering that the adsorption for C 4 H 6 is always stronger than that of C 2 H 4 in all the studied systems, the initial adsorption configurations is the M 1 /PTA SACs adsorbed one C 4 H 6 molecule. Three SACs, namely the Co 1 /PTA and Rh 1 /PTA at 100 K, Rh 1 /PTA at 300 K were identified, which show predominant catalytic activity and the corresponding activation energy barriers are 4.21, 8.51 and 5.11 kcal mol À 1 , respectively. The bonding interaction between adsorbate C 4 H 6 and SACs arises from the occupied molecular orbitals (MOs) with a mixture of π orbitals of C 4 H 6 and d atomic orbitals of the metal single atom. These theoretical calculations give new guidelines to develop high catalytic activity and cost-effective SACs towards the DÀ A reaction.

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Using anion photoelectron spectroscopy of cluster models to gain insights into mechanisms of catalyst-mediated H₂ production from water

McMahon

Jarrold

2020

Phys. Chem. Chem. Phys.

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Substitution of O with a Single Au Atom as an Electron Acceptor in Al Oxide Clusters

Abstract: Al atoms generally adopt the +3 oxidation state and form stoichiometric oxides such as Al 2 O 3 in the bulk phase. Among small cationic gas-phase clusters, nearstoichiometric clusters such as Al 3 O 4 +

Cited by 3 publications

References 43 publications

Zooming in on the initial steps of catalytic NO reduction using metal clusters

Zooming in on the initial steps of catalytic NO reduction using metal clusters

Temperature‐Dependent Diels‐Alder Cycloaddition on Polyoxometalate‐Supported Single‐Atom Catalysts M₁/PTA (M=Mn, Fe, Co, Ru, Rh, Pd, Os, Ir and Pt; PTA=[PW₁₂₄₀]³⁻)

Using anion photoelectron spectroscopy of cluster models to gain insights into mechanisms of catalyst-mediated H₂ production from water

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Substitution of O with a Single Au Atom as an Electron Acceptor in Al Oxide Clusters

Abstract: Al atoms generally adopt the +3 oxidation state and form stoichiometric oxides such as Al 2 O 3 in the bulk phase. Among small cationic gas-phase clusters, nearstoichiometric clusters such as Al 3 O 4 +

Cited by 3 publications

References 43 publications

Zooming in on the initial steps of catalytic NO reduction using metal clusters

Zooming in on the initial steps of catalytic NO reduction using metal clusters

Temperature‐Dependent Diels‐Alder Cycloaddition on Polyoxometalate‐Supported Single‐Atom Catalysts M1/PTA (M=Mn, Fe, Co, Ru, Rh, Pd, Os, Ir and Pt; PTA=[PW1240]3−)

Using anion photoelectron spectroscopy of cluster models to gain insights into mechanisms of catalyst-mediated H2 production from water

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Temperature‐Dependent Diels‐Alder Cycloaddition on Polyoxometalate‐Supported Single‐Atom Catalysts M₁/PTA (M=Mn, Fe, Co, Ru, Rh, Pd, Os, Ir and Pt; PTA=[PW₁₂₄₀]³⁻)

Using anion photoelectron spectroscopy of cluster models to gain insights into mechanisms of catalyst-mediated H₂ production from water