Exploring from ab initio calculations the structural and electronic properties of supported metal linear atomic chains on the NiAl (110) surface

Zornio, Bruno Fedosse; Silva, Edison Zacarias da; San-Miguel, Miguel A.

doi:10.1007/s00214-017-2092-0

Cited by 3 publications

(9 citation statements)

References 34 publications

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“…However, for the main Ag or Au LACs, that is, in the cases in which the lateral interactions play a major role, the d PDOS becomes clearly broader. 38,45…”

Section: Resultsmentioning

confidence: 99%

“…The distance between the adatoms in the pristine chains is constant (2.91 Å) for all cases as expected because all adatoms occupy equivalent Ni−Ni bridge adsorption sites, and these positions are constrained to the supercell dimensions, achieving a highly symmetric setting. 36,38,45,46 However, for the doped systems, the atoms in the chain are not equivalent anymore, and some deformation in the chain structure is expected.…”

Section: ■ Results and Discussionmentioning

confidence: 99%

Section: Computational Modelmentioning

confidence: 99%

“…The alloying effect was studied starting from the pristine LAC model 45 with the subsequent substitution of one chain atom by a dopant, another group 10 or 11 atom. Because of the slab size and the periodic boundary conditions, five positions are available on the surface to build the LAC.…”

Section: Computational Modelmentioning

confidence: 99%

“…It is also important to note that, as previously shown, because of the distance between the adsorption sites, the only direction possible to form the LACs is [001]; consequently, this is the case studied here. 38,45 The alloying effect was studied starting from the pristine LAC model 45 with the subsequent substitution of one chain atom by a dopant, another group 10 or 11 atom. Because of the slab size and the periodic boundary conditions, five positions are available on the surface to build the LAC.…”

Section: ■ Computational Modelmentioning

confidence: 99%

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Theoretical Insights into 1D Transition-Metal Nanoalloys Grown on the NiAl(110) Surface

2018

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Metallic nanoalloys are essential because of the synergistic effects rather than the merely additive effects of the metal components. Nanoscience is currently able to produce one-atom-thick linear atomic chains (LACs), and the NiAl(110) surface is a well-tested template used to build them. We report the first study based on ab initio density functional theory methods of one-dimensional transition-metal (TM) nanoalloys (i.e., LACs) grown on the NiAl(110) surface. This is a comprehensive and detailed computational study of the effect of alloying groups 10 and 11 metals (Pd, Pt, Cu, Ag, and Au) in LACs supported on the NiAl(110) surfaces to elucidate the structural, energetic, and electronic properties. From the TM series studied here, Pt appears to be an energy-stabilization species; meanwhile, Ag has a contrasting behavior. The work function changes because the alloying in LACs was satisfactorily explained from the explicit surface dipole moment calculations using an ab initio calculation-based approach, which captured the electron density redistribution upon building the LAC.

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“…However, for the main Ag or Au LACs, that is, in the cases in which the lateral interactions play a major role, the d PDOS becomes clearly broader. 38,45…”

Section: Resultsmentioning

confidence: 99%

Section: ■ Results and Discussionmentioning

confidence: 99%

Section: Computational Modelmentioning

confidence: 99%

Section: Computational Modelmentioning

confidence: 99%

Section: ■ Computational Modelmentioning

confidence: 99%

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Theoretical Insights into 1D Transition-Metal Nanoalloys Grown on the NiAl(110) Surface

2018

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Ethanol Oxidation Reaction Mechanism on Gold Nanowires from Density Functional Theory

2022

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Thin gold nanowires (NWs) are materials that could be used as support in different chemical reactions. Using density functional theory (DFT) it was shown that NWs that form linear atomic chains (LACs) are suitable for stimulating chemical reactions. To this end, the oxidation reaction of ethanol supported on the LACs of AuÀ NWs was investigated. Two types of LACs were used for the study, one pure and the other with an oxygen impurity. The results showed that the oxygen atom in the LAC fulfills important functions throughout the reaction pathway. Before the chemical reaction, it was observed that the LAC with impurity gains structural stability, that is, the oxygen acts as an anchor for the gold atoms in the LAC. In addition, the LAC was shown to be sensitive to disturbances in its vicinity, which modifies its nucleophilic character. During the chemical reaction, the oxidation of ethanol occurs through two different reaction paths and in two stages, both producing acetaldehyde (CH 3 CHO). The different reaction pathways are a consequence of the presence of oxygen in the LAC (oxygen conditions the formation of reaction intermediates). In addition, the oxygen in the LAC also modifies the kinetic behavior in both reaction stages. It was observed that, by introducing an oxygen impurity in the LAC, the activation energy barriers decrease ~69 % and ~97 % in the first and second reaction stages, respectively.

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Low-index surface energies, cleavage energies, and surface relaxations for crystalline NiAl from first-principles calculations

Wang¹,

Lai

Huang³

et al. 2020

Surface Science

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Exploring from ab initio calculations the structural and electronic properties of supported metal linear atomic chains on the NiAl (110) surface

Cited by 3 publications

References 34 publications

Theoretical Insights into 1D Transition-Metal Nanoalloys Grown on the NiAl(110) Surface

Theoretical Insights into 1D Transition-Metal Nanoalloys Grown on the NiAl(110) Surface

Ethanol Oxidation Reaction Mechanism on Gold Nanowires from Density Functional Theory

Low-index surface energies, cleavage energies, and surface relaxations for crystalline NiAl from first-principles calculations

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