Modulating the Structural Dynamics and Catalytic Properties of a Cu Cluster via CO-Mediated Spatial Confinement DOI

Yurui Han,

Feiyang Ren,

Qiang Fu

et al.

The Journal of Physical Chemistry Letters, Journal Year: 2025, Volume and Issue: unknown, P. 5553 - 5560

Published: May 28, 2025

Spatial confinement provides a powerful approach to tune the catalytic properties of metal clusters by creating unique nanoscale environments around them. However, dynamic structural evolution confined covered high-coverage adsorbates and consequent impact on remain poorly understood. In this work, using density functional theory calculations ab initio molecular dynamics simulations, we demonstrate that CO molecules adsorbed an encapsulated Cu18 cluster can mediate interactions between (17, 0) zigzag carbon nanotube (CNT) inner wall Cu18, which significantly regulates reactivity cluster. It is found Cu in CNT exhibits reduced Cu-Cu coordination numbers recurrent multiadsorption structures CO, both are absent corresponding open space graphene. The features further promote C-C coupling reaction. Our work new adsorbate-assisted may up opportunities improve performance catalysts.

Language: Английский

Significance of atomically precise copper nanoclusters and their alloys protected by organic monolayer in electrocatalytic carbon dioxide reduction reaction DOI

Abdul Mannan Butt,

Ahsanulhaq Qurashi

Coordination Chemistry Reviews, Journal Year: 2025, Volume and Issue: 541, P. 216823 - 216823

Published: May 21, 2025

Language: Английский

Citations

0
Modulating the Structural Dynamics and Catalytic Properties of a Cu Cluster via CO-Mediated Spatial Confinement DOI

Yurui Han,

Feiyang Ren,

Qiang Fu

et al.

The Journal of Physical Chemistry Letters, Journal Year: 2025, Volume and Issue: unknown, P. 5553 - 5560

Published: May 28, 2025

Spatial confinement provides a powerful approach to tune the catalytic properties of metal clusters by creating unique nanoscale environments around them. However, dynamic structural evolution confined covered high-coverage adsorbates and consequent impact on remain poorly understood. In this work, using density functional theory calculations ab initio molecular dynamics simulations, we demonstrate that CO molecules adsorbed an encapsulated Cu18 cluster can mediate interactions between (17, 0) zigzag carbon nanotube (CNT) inner wall Cu18, which significantly regulates reactivity cluster. It is found Cu in CNT exhibits reduced Cu-Cu coordination numbers recurrent multiadsorption structures CO, both are absent corresponding open space graphene. The features further promote C-C coupling reaction. Our work new adsorbate-assisted may up opportunities improve performance catalysts.

Language: Английский

Citations

0