del Puppo, Simone

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  • del Puppo, Simone (2)
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Author's Bibliography

Exceptionally Stable Cobalt Nanoclusters on Functionalized Graphene

Chesnyak, Valeria; Stavrić, Srđan; Panighel, Mirco; Povoledo, Daniele; del Puppo, Simone; Peressi, Maria; Comelli, Giovanni; Africh, Cristina

(2024)

TY  - JOUR
AU  - Chesnyak, Valeria
AU  - Stavrić, Srđan
AU  - Panighel, Mirco
AU  - Povoledo, Daniele
AU  - del Puppo, Simone
AU  - Peressi, Maria
AU  - Comelli, Giovanni
AU  - Africh, Cristina
PY  - 2024
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/13282
AB  - To improve reactivity and achieve a higher material efficiency, catalysts are often used in the form of clusters with nanometer dimensions, down to single atoms. Since the corresponding properties are highly structure-dependent, a suitable support is thus required to ensure cluster stability during operating conditions. Herein, an efficient method to stabilize cobalt nanoclusters on graphene grown on nickel substrates, exploiting the anchoring effect of nickel atoms incorporated in the carbon network is presented. The anchored nanoclusters are studied by in situ variable temperature scanning tunneling microscopy at different temperatures and upon gas exposure. Cluster stability upon annealing up to 200 °C and upon CO exposure at least up to 1 × 10−6 mbar CO partial pressure is demonstrated. Moreover, the dimensions of the cobalt nanoclusters remain surprisingly small (<3 nm diameter) with a narrow size distribution. Density functional theory calculations demonstrate that the interplay between the low diffusion barrier on graphene on nickel and the strong anchoring effect of the nickel atoms leads to the increased stability and size selectivity of these clusters. This anchoring technique is expected to be applicable also to other cases, with clear advantages for transition metals that are usually difficult to stabilize.
T2  - Small Structures
T1  - Exceptionally Stable Cobalt Nanoclusters on Functionalized Graphene
SP  - 2400055
DO  - 10.1002/sstr.202400055
ER  - 
@article{
author = "Chesnyak, Valeria and Stavrić, Srđan and Panighel, Mirco and Povoledo, Daniele and del Puppo, Simone and Peressi, Maria and Comelli, Giovanni and Africh, Cristina",
year = "2024",
abstract = "To improve reactivity and achieve a higher material efficiency, catalysts are often used in the form of clusters with nanometer dimensions, down to single atoms. Since the corresponding properties are highly structure-dependent, a suitable support is thus required to ensure cluster stability during operating conditions. Herein, an efficient method to stabilize cobalt nanoclusters on graphene grown on nickel substrates, exploiting the anchoring effect of nickel atoms incorporated in the carbon network is presented. The anchored nanoclusters are studied by in situ variable temperature scanning tunneling microscopy at different temperatures and upon gas exposure. Cluster stability upon annealing up to 200 °C and upon CO exposure at least up to 1 × 10−6 mbar CO partial pressure is demonstrated. Moreover, the dimensions of the cobalt nanoclusters remain surprisingly small (<3 nm diameter) with a narrow size distribution. Density functional theory calculations demonstrate that the interplay between the low diffusion barrier on graphene on nickel and the strong anchoring effect of the nickel atoms leads to the increased stability and size selectivity of these clusters. This anchoring technique is expected to be applicable also to other cases, with clear advantages for transition metals that are usually difficult to stabilize.",
journal = "Small Structures",
title = "Exceptionally Stable Cobalt Nanoclusters on Functionalized Graphene",
pages = "2400055",
doi = "10.1002/sstr.202400055"
}
Chesnyak, V., Stavrić, S., Panighel, M., Povoledo, D., del Puppo, S., Peressi, M., Comelli, G.,& Africh, C.. (2024). Exceptionally Stable Cobalt Nanoclusters on Functionalized Graphene. in Small Structures, 2400055.
https://doi.org/10.1002/sstr.202400055
Chesnyak V, Stavrić S, Panighel M, Povoledo D, del Puppo S, Peressi M, Comelli G, Africh C. Exceptionally Stable Cobalt Nanoclusters on Functionalized Graphene. in Small Structures. 2024;:2400055.
doi:10.1002/sstr.202400055 .
Chesnyak, Valeria, Stavrić, Srđan, Panighel, Mirco, Povoledo, Daniele, del Puppo, Simone, Peressi, Maria, Comelli, Giovanni, Africh, Cristina, "Exceptionally Stable Cobalt Nanoclusters on Functionalized Graphene" in Small Structures (2024):2400055,
https://doi.org/10.1002/sstr.202400055 . .
1

First-principles study of nickel reactivity under two-dimensional cover: Ni2 C formation at rotated graphene/Ni(111) interface

Stavrić, Srđan; del Puppo, Simone; Šljivančanin, Željko; Peressi, Maria

(2021)

TY  - JOUR
AU  - Stavrić, Srđan
AU  - del Puppo, Simone
AU  - Šljivančanin, Željko
AU  - Peressi, Maria
PY  - 2021
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/9561
AB  - Recent experiments indicate that the reactivity of metal surfaces changes profoundly when they are covered with two-dimensional (2D) materials. Nickel, the widespread catalyst choice for graphene (G) growth, exhibits complex surface restructuring even after the G sheet is fully grown. In particular, due to excess carbon segregation from bulk nickel to surface upon cooling, a nickel carbide (Ni2C) phase is detected under rotated graphene (RG) but not under epitaxial graphene (EG). Motivated by this experimental evidence, we construct different G/Ni(111) interface models accounting for the two types of G domains. Then, by applying density functional theory, we illuminate the microscopic mechanisms governing the structural changes of nickel surface induced by carbon segregation. A high concentration of subsurface carbon reduces the structural stability of Ni(111) surface and gives rise to the formation of thermodynamically advantageous Ni2C monolayer. We show the restructuring of the nickel surface under RG cover and reveal the essential role of G rotation in enabling high density of favorable C binding sites in the Ni(111) subsurface. As opposed to RG, the EG cover locks the majority of favorable C binding sites preventing the build-up of subsurface carbon density to a phase transition threshold. Therefore we confirm that the conversion of C-rich Ni surface to Ni2C takes place exclusively under RG cover, in line with the strong experimental evidence. © 2021 American Physical Society.
T2  - Physical Review Materials
T1  - First-principles study of nickel reactivity under two-dimensional cover: Ni2 C formation at rotated graphene/Ni(111) interface
VL  - 5
IS  - 1
SP  - 014003
DO  - 10.1103/PhysRevMaterials.5.014003
ER  - 
@article{
author = "Stavrić, Srđan and del Puppo, Simone and Šljivančanin, Željko and Peressi, Maria",
year = "2021",
abstract = "Recent experiments indicate that the reactivity of metal surfaces changes profoundly when they are covered with two-dimensional (2D) materials. Nickel, the widespread catalyst choice for graphene (G) growth, exhibits complex surface restructuring even after the G sheet is fully grown. In particular, due to excess carbon segregation from bulk nickel to surface upon cooling, a nickel carbide (Ni2C) phase is detected under rotated graphene (RG) but not under epitaxial graphene (EG). Motivated by this experimental evidence, we construct different G/Ni(111) interface models accounting for the two types of G domains. Then, by applying density functional theory, we illuminate the microscopic mechanisms governing the structural changes of nickel surface induced by carbon segregation. A high concentration of subsurface carbon reduces the structural stability of Ni(111) surface and gives rise to the formation of thermodynamically advantageous Ni2C monolayer. We show the restructuring of the nickel surface under RG cover and reveal the essential role of G rotation in enabling high density of favorable C binding sites in the Ni(111) subsurface. As opposed to RG, the EG cover locks the majority of favorable C binding sites preventing the build-up of subsurface carbon density to a phase transition threshold. Therefore we confirm that the conversion of C-rich Ni surface to Ni2C takes place exclusively under RG cover, in line with the strong experimental evidence. © 2021 American Physical Society.",
journal = "Physical Review Materials",
title = "First-principles study of nickel reactivity under two-dimensional cover: Ni2 C formation at rotated graphene/Ni(111) interface",
volume = "5",
number = "1",
pages = "014003",
doi = "10.1103/PhysRevMaterials.5.014003"
}
Stavrić, S., del Puppo, S., Šljivančanin, Ž.,& Peressi, M.. (2021). First-principles study of nickel reactivity under two-dimensional cover: Ni2 C formation at rotated graphene/Ni(111) interface. in Physical Review Materials, 5(1), 014003.
https://doi.org/10.1103/PhysRevMaterials.5.014003
Stavrić S, del Puppo S, Šljivančanin Ž, Peressi M. First-principles study of nickel reactivity under two-dimensional cover: Ni2 C formation at rotated graphene/Ni(111) interface. in Physical Review Materials. 2021;5(1):014003.
doi:10.1103/PhysRevMaterials.5.014003 .
Stavrić, Srđan, del Puppo, Simone, Šljivančanin, Željko, Peressi, Maria, "First-principles study of nickel reactivity under two-dimensional cover: Ni2 C formation at rotated graphene/Ni(111) interface" in Physical Review Materials, 5, no. 1 (2021):014003,
https://doi.org/10.1103/PhysRevMaterials.5.014003 . .
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