Ab Initio Molecular Dynamics Study of Dissociative Adsorption of H2 on Defective Graphene-supported Cu19 Cluster

Naigui Liu; Delu Gao; Dunyou Wang

doi:10.1063/1674-0068/cjcp2211168

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Naigui Liu, Delu Gao, Dunyou Wang. Ab Initio Molecular Dynamics Study of Dissociative Adsorption of H2 on Defective Graphene-supported Cu19 Cluster[J]. Chinese Journal of Chemical Physics . doi: 10.1063/1674-0068/cjcp2211168

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Naigui Liu, Delu Gao, Dunyou Wang. Ab Initio Molecular Dynamics Study of Dissociative Adsorption of H₂ on Defective Graphene-supported Cu₁₉ Cluster[J]. Chinese Journal of Chemical Physics . doi: 10.1063/1674-0068/cjcp2211168

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Ab Initio Molecular Dynamics Study of Dissociative Adsorption of H₂ on Defective Graphene-supported Cu₁₉ Cluster

doi: 10.1063/1674-0068/cjcp2211168

College of Physics and Electronics, Shandong Normal University, Jinan 250014, China

More Information

Corresponding author: E-mail: dywang@sdnu.edu.cn
Received Date: 2022-11-23
Accepted Date: 2023-01-11

Available Online: 2023-02-02

Abstract

Abstract

The dissociative adsorption of H₂ on Cu₁₉ and defective graphene-supported Cu₁₉ clusters are investigated using ab initio molecular dynamics. The molecular-level trajectories show that, on Cu₁₉, the preferred adsorption site is the bridge-hollow site, where the two H atoms are adsorbed at the bridge and hollow sites beside a Cu atom, with an adsorption energy of –0.74 eV. In contrast, on the defective graphene-supported Cu₁₉ cluster, the favorite adsorption site is located where the two H atoms are adsorbed at hollow-hollow sites with an adsorption energy of –1.27 eV. In general, the average adsorption energy on the defective graphene-supported Cu₁₉ cluster is –1.07 eV, which is about 84% larger than that of –0.58 eV on the Cu₁₉ cluster. This indicates that the adsorption capacity is greatly enhanced for the dissociative adsorption of H₂ on the defective graphene-supported Cu₁₉ cluster. The d-band center shifts to the Fermi level, illustrating the enhanced adsorption capacity on the defective graphene-supported Cu₁₉ cluster. The integrated crystal orbital Hamilton population analysis reveals that stronger bond interactions between hydrogen atoms with their bonded Cu atoms lead to much larger adsorption energies on the defective graphene-supported Cu₁₉ cluster compared to the Cu₁₉ cluster.
- H₂ dissociative adsorption,
- Ab initio molecular dynamics,
- Adsorption energy,
- Density function theory

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References(34)

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