Adsorption of S, O, and H on the NiAl(110)-(2×2) surface

Evecen, Meryem; Çakmak, M.

doi:10.1016/j.physb.2010.06.056

Cited by 14 publications

(4 citation statements)

References 32 publications

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“…The NiAl(110) surface is also a favorite substrate used to study supported nanostructures, particularly since Nilius et al showed a way to assemble Au atoms to form linear atomic chains (LACs) on the NiAl(110) surface, using scanning tunneling microscopy (STM) techniques . To gain insight into the experimental observations on these nanostructures, − different authors have employed theoretical methods to address the adsorption of different metal atoms or LACs on the NiAl(110) surface. ,,,− Other studies have focused on other more complex structures of Ag and Au, including monolayer and multilayer formations, and also codeposition of Ni and Al on the NiAl(110) surface. − …”

Section: Introductionmentioning

confidence: 99%

Adsorption of Pd, Pt, Cu, Ag, and Au Monomers on NiAl(110) Surface: A Comparative Study from DFT Calculations

2013

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First principles calculations based on periodic density functional theory (DFT) have been used to investigate the structural, energetic and electronic properties of different transition metal atoms (Pd, Pt, Cu, Ag, and Au) on the NiAl(110) surface at low coverages (0.08 and 0.25 monolayer). All adatoms prefer to adsorb on 4-fold coordinated sites interacting with two Al and two Ni atoms and forming polar and covalent bonds, respectively. The calculated negative work function changes are explained by the effect of positive surface image created after adsorption, which induces the polarization of the negatively charged adsorbates. Consequently, for metals with similar electronegativity as Ni (Ag and Cu), this polarization effect becomes more significant and leads to larger negative work function changes, but the charge transferred is small.

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Section: Introductionmentioning

confidence: 99%

Adsorption of Pd, Pt, Cu, Ag, and Au Monomers on NiAl(110) Surface: A Comparative Study from DFT Calculations

2013

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“…The adsorption energy is calculated as the difference between the total energy of the system of the adsorbed molecule on the metal surface with the sum of the total energies of the clean metal slab and that of the corresponding gas phase molecule according to Equation (1) 20, 21: where E adsorbate‐surface , E surface , and E gas‐phase molecule are the total energies of the adsorption system, the clean metal surface, and the isolated adsorbate, respectively. The factor of “1/2” is used to calculate the adsorption energy for just one adsorbate, due to the use of a double‐sided adsorption model.…”

Section: Computational Methods and Modelsmentioning

confidence: 99%

First‐principles study on influence of alloying elements on electrochemical stability of cobalt‐base alloys

Lü

Zhou

Chen

2011

Materials & Corrosion

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The paper studies the impact of the metal elements Nb, Ta, Zr, Mo, W, Al, Si, and Y on electrochemical stability of non-passivated cobalt-base alloys by evaluating the chemical potential and the electrode potential shift relative to pure cobalt metal using first-principles calculations. Nb, Ta, and Si are found to make the surface Co atoms more stable on the {0001} surfaces of the corresponding alloys compared to pure Co {0001} surfaces, whereas Al, W, Mo, Y, and Zr make Co atoms less stable. Among all the considered alloying elements, niobium is the most beneficial to the stability enhancement of alloys. Furthermore, the effects of water adsorption on the electrochemical stability are considered. It is found that the surface adsorption properties may be considerably modified by introducing the Nb atoms. Our results indicate that water adsorption destabilizes both the alloy and pure metal surface. However, the Co-Nb alloy surface is still more stable than the pure Co surface in the presence of absorbed water. Our calculation reveals that the electrochemical stability of the Co-Nb alloy is sensitive to water molecular adsorption in comparison with that of the pure Co metal.

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“…Regarding the substrate, the unique properties of the NiAl(110) surface make it a notable and well-established substrate to understand the adsorption processes. − Several reported computer simulation studies focused on atomic adsorption processes, − molecular adsorption, − and the impressive ability to build interesting structures on these substrates. − …”

Section: Introductionmentioning

confidence: 99%

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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Adsorption of S, O, and H on the NiAl(110)-(2×2) surface

Cited by 14 publications

References 32 publications

Adsorption of Pd, Pt, Cu, Ag, and Au Monomers on NiAl(110) Surface: A Comparative Study from DFT Calculations

Adsorption of Pd, Pt, Cu, Ag, and Au Monomers on NiAl(110) Surface: A Comparative Study from DFT Calculations

First‐principles study on influence of alloying elements on electrochemical stability of cobalt‐base alloys

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

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