First-principles study of the stability and Jahn–Teller distortion of nickel clusters

Xie, Zun; Ma, Qin; Liu, Ying; Li, You-Cheng

doi:10.1016/j.physleta.2005.05.067

Cited by 87 publications

(41 citation statements)

References 36 publications

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“…For example, recent studies by Calaminici et al 29,30 showed that the bond lengths of small nickel clusters The Journal of Physical Chemistry C Article with n = 2−5 can be correctly predicted using a GGA XC functional in fair good agreement with the experimental data. Xie et al 31 have studied the structural and magnetic properties of the Ni n (n = 2−13) clusters using the BLYP XC functional and found that the Jahn−Teller effect plays an important role in determining the ground state of certain geometric structures. Wen-Cai Lu et al 32 calculated the structures of the Ni n (n = 2− 30) clusters using the PBE XC energy functional and found that the structures of the Ni n clusters exhibit a double-icosahedronbased motif.…”

Section: ■ Results and Discussionmentioning

confidence: 99%

“…From Ni 11 to Ni 14 , we found that the icosahedral motif is not energetically preferable, although in most of the previous studies, the icosahedral structures were assigned as the ground state. 31,32,34,39,40 For example, Ni 12 has a three layered 3−6−3 stacking structure that is 0.37 eV more stable than the icosahedral one. Despite many studies of Ni clusters, for Ni 13 , extensive studies of 13-atom metallic clusters reported the hcp structure as more stable than the icosahedral one.…”

Section: ■ Results and Discussionmentioning

confidence: 99%

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Stability of Ni Clusters and the Adsorption of CH₄: First-Principles Calculations

Rodríguez‐Kessler

Rodríguez-Domínguez

2015

J. Phys. Chem. C

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Structural, magnetic and adsorption properties of Ni n (n = 2−16, 21, 55) clusters have been investigated based on density funciontal theory (DFT) with the spin polarized generalized gradient approximation, using the Perdew−Burke−Ernzerhof functional. The most stable isomers have been selected to study the adsorption of methane CH 4 and methyl CH 3 . It is found that the CH 4 molecule adsorbs on the top site for all clusters considered. The most selective Ni n clusters are the tetrahedron (n = 4) and icosahedral clusters due to highcoordinated edge atoms (n = 13, 21, and 55). For CH 3 , stronger adsorption tendencies were found with similar patterns. Our results show that clusters with n = 6, 10, and 13 with complete atomic shells are relatively more stable. Besides, they perform the lowest adsorption for CH 3 , indicating that they possess such a desirable property of a higher carbon poisoning resistance, than for the rest of the clusters. This result can be understood in terms of the electronic stability and localization of the frontier molecular orbitals. ■ INTRODUCTIONSmall clusters and nanoparticles have been widely studied in the past few years due to their high surface to volume ratio and enhanced reactivity properties compared with their bulk counterparts. 1 For example, gold nanoparticles are active catalyts although gold in the bulk is practically inert. 2,3 In catalytic reactions, they usually increase the selectivity and bond dissociation steps since they have more edge sites and lowcoordinated atoms. 4 Although in some reactions the presence of edge sites on the surface of nanoparticles can reduce the specific catalytic activity, 5 they are useful for different reactions, such as decomposition of hydrocarbons and alcohols, which can serve as important hydrogen sources. 6,7 Recently, much attention has been paid to the hydrogen production relating to the fuel cell technology. 8 In practice, hydrogen is produced from natural gas via steam reforming of methane, a process highly endothermic and very expensive, due to the high heat demand. 9 Among a wide range of heterogeneous catalyst, noble metal catalysts show higher activity and stability for this reaction, but the prohibitive cost and scarce resources makes their use very limited. On the other hand, Ni-based are promising catalysts in terms of cost and outstanding activity compared with noble-metals. However, the major problem of Ni-based systems is the strongly bonded carbon deposition on the catalyst surface which can deactivate the catalyst reducing its stability. 10 In a previous work, 11 we have shown that small Rh clusters possess an excellent selectivity to catalytically adsorb and dissociate the acid rain precursor N 2 O molecule. Furthermore, in the limit of going to arbitrary large clusters, it was interesting to compare this effect with that of a flat (111) slab of same metal, which happened to be provided with a much more smaller selectivity as the corresponding to small clusters. The problem, however, appears when we begin to consider cl...

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Section: ■ Results and Discussionmentioning

confidence: 99%

Section: ■ Results and Discussionmentioning

confidence: 99%

Stability of Ni Clusters and the Adsorption of CH₄: First-Principles Calculations

Rodríguez‐Kessler

Rodríguez-Domínguez

2015

J. Phys. Chem. C

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“…For the clusters with n = 4-20, the average binding energy of the cluster decreases gradually. From the variations in D 2 E, one can see that the Lu 4 , Lu 8 , Lu 13 and Lu 18 clusters are more stable than their neighbors. This is different from the pattern for Sc n and Y n clusters, for which the previous firstprinciples calculations indicated that 7-atom and 13-atom clusters are of higher stability [18][19][20].…”

Section: Configurations and Stabilitymentioning

confidence: 97%

“…[5][6][7][8][9][10] Based on first-principles calculations, Fe, Co, Ni, Ru, Rh, Pd, Os, Ir, Pt clusters have been investigated extensively because of their fundamental importance and potential applications in magnetic materials and chemical catalysis. [11][12][13][14][15][16][17] These studies show that the geometric and electronic structures of TM clusters play important roles in understanding their growth behavior and the relevant catalytic, magnetic, thermal and optical properties. Accordingly, further research has been carried out on other small TM clusters.…”

Section: Introductionmentioning

confidence: 99%

“…Over the last two decades, the structures and magnetic properties of transition-metal (TM) nanoclusters [1][2][3][4][5][6][7][8][9][10][11][12][13][14][15][16], including 3d, 4d, and 5d elements, have attracted much attention due to their interesting magnetic behavior which is quite different from the corresponding bulk solids (for overviews, see Ref. [1][2][3][4]).…”

Section: Introductionmentioning

confidence: 99%

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Growth Pattern, Electronic Structures and Magnetic Moments of Small Lutetium Clusters

Zhao

Wang

et al. 2011

J Clust Sci

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The lowest-energy configurations, electronic structures and magnetic moments of small Lu n (n = 2-20) clusters have been investigated within the framework of density functional theory. The results show that Lu n (n = 4, 8, 13, and 18) clusters are more stable than their respective neighbors, and structural transformation reveals at n = 16. As the number of atoms increases, the magnetic moments increase in an alternating fashion until they reach a maximum of 4.00 l B for Lu 8 clusters, followed by even-odd oscillation between 0.00 and 1.00 l B over the range n = 9-20.

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Experimental and ab initio Investigation on the Effect of CO and CO₂ during Hydrodeoxygenation of m‐Cresol over Co/SBA‐15

et al. 2023

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The hydrodeoxygenation (HDO) is a fundamental step in the production of biofuels from lignin, and the catalyst type and reaction conditions can play an important role. In this work, Co nanoparticles finely dispersed in the porosity of SBA‐15 stand out a high selectivity toward deoxygenated products (63 % of methylcyclohexenes and 16 % of methylcyclohexane) in the HDO of m‐cresol (30 bar of pressure, temperature of 350 °C). The effect of co‐feeding CO and CO2, which can be present in the pyrolysis gas after transformation of carboxylic acids, was investigated. An unexpected positive effect on the stability of the catalyst was observed when CO2 was added in the feed stream. On the contrary, the presence of CO led to a strong decrease of the m‐cresol conversion. These experimental findings are supported by DFT calculations which show that the m‐cresol is much more strongly adsorbed than CO2 at the Co@SiO2 interface while the interaction energy of CO is close to the one of m‐cresol.

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First-principles study of the stability and Jahn–Teller distortion of nickel clusters

Cited by 87 publications

References 36 publications

Stability of Ni Clusters and the Adsorption of CH₄: First-Principles Calculations

Stability of Ni Clusters and the Adsorption of CH₄: First-Principles Calculations

Growth Pattern, Electronic Structures and Magnetic Moments of Small Lutetium Clusters

Experimental and ab initio Investigation on the Effect of CO and CO₂ during Hydrodeoxygenation of m‐Cresol over Co/SBA‐15

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First-principles study of the stability and Jahn–Teller distortion of nickel clusters

Cited by 87 publications

References 36 publications

Stability of Ni Clusters and the Adsorption of CH4: First-Principles Calculations

Stability of Ni Clusters and the Adsorption of CH4: First-Principles Calculations

Growth Pattern, Electronic Structures and Magnetic Moments of Small Lutetium Clusters

Experimental and ab initio Investigation on the Effect of CO and CO2 during Hydrodeoxygenation of m‐Cresol over Co/SBA‐15

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Stability of Ni Clusters and the Adsorption of CH₄: First-Principles Calculations

Stability of Ni Clusters and the Adsorption of CH₄: First-Principles Calculations

Experimental and ab initio Investigation on the Effect of CO and CO₂ during Hydrodeoxygenation of m‐Cresol over Co/SBA‐15