Effect of Ni atomic fraction on active species of graphene growth on Cu–Ni alloy catalysts: a density functional theory study

Yutomo, Erik Bhekti; Noor, Fatimah A.; Winata, Toto

doi:10.1039/d2cp04621k

Cited by 3 publications

(7 citation statements)

References 88 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…This result is acceptable because our previous study showed that alloying with Ni atoms can reduce the adsorption energy of the C monomer on the surface of the Cu(111) catalyst. 31 Hence, we justify the validity of the adsorption energy calculation procedure in this study. Furthermore, Table 1 shows that the adsorption of a C monomer on the subsurface results in a lower adsorption energy than that of adsorption at the interface.…”

Section: Segregation and Diffusion Into Processes Of C Adatomsmentioning

confidence: 60%

“…27,28,30 Therefore, the C monomer population is higher than other carbon source species under growth conditions (T = 1300 K, p Hd 2 = 0.01 Torr). 31 In addition, a transformation of the active species from C monomers on the catalyst surface to C monomers on the catalyst subsurface was observed when the Ni atomic fraction increased. 31 This condition is related to the decreased activation energy of the bulk diffusion of the C atom when the Ni atomic fraction is increased.…”

Section: Introductionmentioning

confidence: 99%

“…31 In addition, a transformation of the active species from C monomers on the catalyst surface to C monomers on the catalyst subsurface was observed when the Ni atomic fraction increased. 31 This condition is related to the decreased activation energy of the bulk diffusion of the C atom when the Ni atomic fraction is increased. 26,27 Although the aforementioned experiments and computational studies have contributed to understanding the mechanism of FLG growth on Cu−Ni catalysts, these studies still do not provide a detailed explanation, for example, related to the segregation process of C atoms and the initial stages of add-layer graphene (ALG) nucleation.…”

Section: Introductionmentioning

confidence: 99%

“…However, this concept is debated and needs to be evaluated in more detail. In parallel, density functional theory (DFT) studies have also attempted to elucidate the graphene growth mechanism on Cu–Ni catalysts. – The alloying of Ni atoms has been shown to accelerate the dehydrogenation process of carbon source species. ,, Therefore, the C monomer population is higher than other carbon source species under growth conditions ( T = 1300 K, p H 2 = 0.01 Torr) . In addition, a transformation of the active species from C monomers on the catalyst surface to C monomers on the catalyst subsurface was observed when the Ni atomic fraction increased .…”

Section: Introductionmentioning

confidence: 99%

“…In parallel, density functional theory (DFT) studies have also attempted to elucidate the graphene growth mechanism on Cu–Ni catalysts. – The alloying of Ni atoms has been shown to accelerate the dehydrogenation process of carbon source species. ,, Therefore, the C monomer population is higher than other carbon source species under growth conditions ( T = 1300 K, p H 2 = 0.01 Torr) . In addition, a transformation of the active species from C monomers on the catalyst surface to C monomers on the catalyst subsurface was observed when the Ni atomic fraction increased . This condition is related to the decreased activation energy of the bulk diffusion of the C atom when the Ni atomic fraction is increased. , Although the aforementioned experiments and computational studies have contributed to understanding the mechanism of FLG growth on Cu–Ni catalysts, these studies still do not provide a detailed explanation, for example, related to the segregation process of C atoms and the initial stages of add-layer graphene (ALG) nucleation.…”

Section: Introductionmentioning

confidence: 99%

See 4 more Smart Citations

Ab Initio Molecular Dynamics of the Initial Growth of Few-Layer Graphene on a Cu–Ni(111) Catalyst

Yutomo,

Noor,

Winata

et al. 2023

J. Phys. Chem. C

Self Cite

View full text Add to dashboard Cite

A Cu−Ni catalyst is commonly used to grow fewlayer graphene (FLG) with a controlled number of layers by using chemical vapor deposition. However, the mechanism of FLG growth on the Cu−Ni catalyst is still poorly understood. Here, the segregation of C adatoms in the Cu−Ni(111) catalyst is systematically explored using ab initio molecular dynamics. In the Cu−Ni(111) catalyst, the dynamics of C adatoms are controlled by the Ni atoms because Ni−C bonds have a higher stability than Cu−C bonds. By forming oriented channels, the Ni atoms facilitate the segregation of C adatoms into the interface between the graphene top layer (GTL) and the Cu−Ni(111) catalyst. Moreover, diffusion out of the bulk of C adatoms can be activated at a lower energy than diffusion into the bulk. We also find that the C dimer at the interface has a lower adsorption energy than that at the subsurface and vice versa for the C monomer. Therefore, the C adatom must bond with another C adatom when it arrives at the interface region and bonds with GTL, indicating the early stages of add-layer graphene nucleation. This study reveals the crucial mechanism for FLG growth and confirms the segregation growth mechanism on the Cu−Ni(111) catalysts.

show abstract

Section: Segregation and Diffusion Into Processes Of C Adatomsmentioning

confidence: 60%