A computational investigation of the adsorption of small copper clusters on the CeO<sub>2</sub>(110) surface

Zhang, Rui; Chutia, Arunabhiram; Sokol, Alexey A.; Chadwick, David; Catlow, C. Richard A.

doi:10.1039/d1cp02973h

Cited by 9 publications

(7 citation statements)

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“…For the highly localized Ce 4f-orbital and Cu 3dorbital, DFT + U with U = 5.0 eV and 4.0 eV was applied, respectively. [36][37][38][39] To study the reaction mechanisms of CO 2 hydrogenation to CH 3 OH at the Cu/CeO 2 interfaces, the climbing-image nudged elastic band (CI-NEB) method 40,41 combined with the DIMER approach [42][43][44] was employed for investigating the reaction path, and three to seven images were used along the reaction coordinate to describe the minimum-energy path. The vibrational frequency analysis was also performed to ensure that the predicted TS corresponds to the rst-order saddle point in the minimum energy path.…”

Section: Computational Detailsmentioning

confidence: 99%

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Mechanism of methanol synthesis from CO₂ on Cu/CeO₂ and Cu/W-CeO₂: a DFT investigation into the nature of W-doping

Ma,

Cheng,

Wei

et al. 2024

J. Mater. Chem. A

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Section: Computational Detailsmentioning

confidence: 99%

“…For the highly localized Ce 4f-orbital and Cu 3d-orbital, DFT + U with U = 5.0 eV and 4.0 eV was applied, respectively. 36–39…”

Section: Computational Detailsmentioning

confidence: 99%

Mechanism of methanol synthesis from CO₂ on Cu/CeO₂ and Cu/W-CeO₂: a DFT investigation into the nature of W-doping

Ma,

Cheng,

Wei

et al. 2024

J. Mater. Chem. A

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“…Many catalytic active nanoparticles of transition metals, such as Pt, 1,2 Pd, [3][4][5] Rh, 6,7 Au, [8][9][10][11] Ir, [12][13][14] and Cun [15][16][17][18][19][20][21][22] have been studied extensively for catalysis as well as other applications. For instance, Ir was studied due to their high activities in ethanol oxidation reaction [23][24][25][26][27][28][29][30][31][32] and Ni for steam reforming of alkanes, [33][34][35][36] Compared to other transition metals, the abundant and cheap Cu has been used as catalysts for ethanol conversation [37][38][39][40][41][42][43][44][45][46][47] and other applications, [48]…”

Section: Introductionmentioning

confidence: 99%

Substrate effect on the structure and properties of Cu clusters supported on ZnO

Love-Nkansah

Jayamaha

Wang

2023

Preprint

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To understand the interaction between the Cu clusters and the ZnO substrate, we performed density functional theory (DFT) calculations on the adsorptions of small copper clusters on the ZnO(100) surface. The PBE functional was used in the DFT calculations with a plane wave basis set. The structural changes of the Cu clusters upon adsorption on the ZnO surface were provided. Although a few different adsorption sites are available, a single Cu atom was found to be adsorbed on three positions on a ZnO(100) surface. The adsorption strength of a Cu dimer is increased with respect to the adsorption of a single Cu atom. In the adsorptions of tetramers, and pentamers, three-dimensional configurations of Cu clusters are more favorable than the planer.

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“…Ceria (CeO 2 ) has unique surface properties with the dynamically reversible Ce 3+ /Ce 4+ redox pair, which may forebode a strong interaction between the CeO 2 surface and nitro groups. , Pure CeO 2 is prone to sintering at high temperatures with a significant decrease in oxygen storage capacity, whereas it shows greatly improved performance in terms of doping or surface modification . The doped atoms could be stabilized by ionic interactions and strong metal–support interactions (SMSI). − …”

Section: Introductionmentioning

confidence: 99%

First Principles Study on the Mechanism of Nitrobenzene Hydrogenation by a Ni₁/CeO_2-x(111) Single-Atom Catalyst

Wang,

Yue,

et al. 2023

J. Phys. Chem. C

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Ceria (CeO 2 ) exhibits superior catalytic activity and selectivity in the hydrogenation of nitrobenzene via combination with other transition metals. However, the reaction mechanism of nitrobenzene hydrogenation by those CeO 2based catalysts is still unclear. Herein, a density functional theory study was performed to investigate the mechanism of nitrobenzene hydrogenation by a Ni 1 / CeO 2-x single-atom catalyst. The dominant pathway of H 2 dissociation on the Ni 1 / CeO 2 (111) and Ni 1 /CeO 2-x (111) surfaces and the oxygen vacancy formation on the Ni 1 /CeO 2 (111) surface were proposed. The direct route and condensation route of nitrobenzene hydrogenation on the Ni 1 /CeO 2-x (111) surface were further studied, in which the direct route includes the single H-induced dissociation pathway, the double H-induced dissociation pathway, and the single−double Hinduced mixed dissociation pathway. The calculated results indicate that the single−double H-induced mixed dissociation pathway (PhNO 2 * → PhNOOH* → PhNO* → PhNHO* → PhNHOH* → PhNH* → PhNH 2 *) is the most favorable pathway for the hydrogenation of nitrobenzene to aniline by Ni 1 /CeO 2-x ( 111). The rate-determining step of the overall reaction, using H 2 as the hydrogen source, is the fourth hydrogen transfer step (PhNHO* + H* → PhNHOH*), which has an energy barrier of 1.24 eV. This might provide theoretical insights into the nature of nitrobenzene hydrogenation to aniline by CeO 2 -based catalysts.

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A computational investigation of the adsorption of small copper clusters on the CeO₂(110) surface

Abstract: We report a detailed density functional theory (DFT) study of the geometrical and electronic properties, and the growth mechanism of a Cun (n=1-4) cluster on a stoichiometric, and especially on...

Cited by 9 publications

References 61 publications

Mechanism of methanol synthesis from CO₂ on Cu/CeO₂ and Cu/W-CeO₂: a DFT investigation into the nature of W-doping

Mechanism of methanol synthesis from CO₂ on Cu/CeO₂ and Cu/W-CeO₂: a DFT investigation into the nature of W-doping

Substrate effect on the structure and properties of Cu clusters supported on ZnO

First Principles Study on the Mechanism of Nitrobenzene Hydrogenation by a Ni₁/CeO_2-x(111) Single-Atom Catalyst

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A computational investigation of the adsorption of small copper clusters on the CeO2(110) surface

Abstract: We report a detailed density functional theory (DFT) study of the geometrical and electronic properties, and the growth mechanism of a Cun (n=1-4) cluster on a stoichiometric, and especially on...

Cited by 9 publications

References 61 publications

Mechanism of methanol synthesis from CO2 on Cu/CeO2 and Cu/W-CeO2: a DFT investigation into the nature of W-doping

Mechanism of methanol synthesis from CO2 on Cu/CeO2 and Cu/W-CeO2: a DFT investigation into the nature of W-doping

Substrate effect on the structure and properties of Cu clusters supported on ZnO

First Principles Study on the Mechanism of Nitrobenzene Hydrogenation by a Ni1/CeO2-x(111) Single-Atom Catalyst

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Product

Resources

About

A computational investigation of the adsorption of small copper clusters on the CeO₂(110) surface

Mechanism of methanol synthesis from CO₂ on Cu/CeO₂ and Cu/W-CeO₂: a DFT investigation into the nature of W-doping

Mechanism of methanol synthesis from CO₂ on Cu/CeO₂ and Cu/W-CeO₂: a DFT investigation into the nature of W-doping

First Principles Study on the Mechanism of Nitrobenzene Hydrogenation by a Ni₁/CeO_2-x(111) Single-Atom Catalyst