Hydrogen-induced missing-row reconstructions of Pd(110) studied by scanning tunneling microscopy

Kampshoff, E.; Waelchli, Nicolas; Menck, Alexander; Kern, Klaus

doi:10.1016/0039-6028(96)00653-x

Cited by 36 publications

(20 citation statements)

References 15 publications

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“…In particular on Pd(110), hydrogen adsorption at higher coverages can induce several different reconstructions as a function of the coverage. [6,7,13,14] Experimentally, however, it is very hard to determine the positions of hydrogen atoms on the reconstructed surfaces because they hardly scatter electrons so that they are almost invisible for experimental methods using electron diffraction techniques. Here, hydrogen-induced polymorphism has been studied in detail by DFT calculations [15,31] elucidating the geometric and electronic structure of the hydrogeninduced reconstructions.…”

Section: Introductionmentioning

confidence: 99%

Ab Initio Molecular Dynamics Simulations of the Adsorption of H₂ on Palladium Surfaces

Groß

2010

ChemPhysChem

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The interaction of hydrogen with palladium surfaces represents a model system for the study of the adsorption and absorption at metal surfaces. Theoretical gas-surface dynamics studies have usually concentrated on the adsorption dynamics on clean surfaces. Only recently has it become possible, based on advances in electronic structure codes and improvements in computer power, to address the much more complex problem of the adsorption dynamics on precovered surfaces. Herein, recent ab initio molecular dynamics studies are discussed that address the adsorption dynamics of hydrogen molecules on hydrogen- and sulfur-precovered Pd surfaces. In addition, the relaxation dynamics of the hydrogen atoms after the dissociation on clean Pd(100) are presented.

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Section: Introductionmentioning

confidence: 99%

Ab Initio Molecular Dynamics Simulations of the Adsorption of H₂ on Palladium Surfaces

Groß

2010

ChemPhysChem

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“…The missing-row reconstruction has been studied and is proposed to occur when H moves from the surface to the subsurface region which stimulates the migration of Pd atoms to other surface sites, and at the same time providing better H-Pd interaction [37,38]. It is now the question on how to provide a bigger picture on the absorption of H in the missing-row surface.…”

Section: Resultsmentioning

confidence: 98%

“…The H-Pd(1 1 0) system is indeed complex due to the occurrence of reconstruction which takes place when H is present [17,36,37]. The missing-row reconstruction has been studied and is proposed to occur when H moves from the surface to the subsurface region which stimulates the migration of Pd atoms to other surface sites, and at the same time providing better H-Pd interaction [37,38].…”

Section: Resultsmentioning

confidence: 98%

Understanding the mechanism of H atom absorption in the Pd(1 1 0) surface

Padama

Kasai

2015

Journal of Alloys and Compounds

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a b s t r a c tThe underlying mechanism of H atom absorption in the Pd(1 1 0) (1 Â 2) missing-row reconstructed surface is investigated by performing density functional theory based calculations. The stronger binding energy of H on ridge than on trough site of the missing-row surface is due to the more pronounced creation of derived bonding state as had been depicted from the electronic structure of the system. Hydrogen absorption takes place with the involvement of other incoming H atoms through an assisted absorption process that is facilitated by the repulsion between the incoming H and the absorbing H. The geometry of the missing-row surface enables the Pd atoms to accommodate the H atoms efficiently leading to H absorption as well as H 2 dissociation.

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“…[31][32][33] Pd(110) surface, the most open and least stable among the single crystal surfaces of Pd, is known to undergo (1 Â 2) reconstruction which is dependent on the amount of adsorbate and the working temperature. [17][18][19][20][23][24][25]34) This feature makes it an interesting system to deal with. For the case of hydrogen on Pd(110), the surface reconstructs if the coverage is greater than 1 ML.…”

Section: Introductionmentioning

confidence: 98%

Ab initioInvestigation of Hydrogen Atom Adsorption and Absorption on Pd(110) Surface

et al. 2012

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Ab initio investigation based on density functional theory is performed to determine the behavior of H atom diffusion in Pd(110) surface to the first and second subsurface layers. Potential energy surface is constructed to determine the local minima and activation barriers of H pathways. Contribution of the relaxation of surface atoms in the binding energies of H and activation barriers along the diffusion paths, as well as the zero point energy corrections are also included in this work. The binding energies of H in the second subsurface layer are lower compared to its binding energies in the first subsurface layer and this is attributed to the interaction of H with the surface atoms and the differences in interlayer spacing of the surface layers. Comments on the adsorbate induced Pd (110) (1 Â 2) missing/ adding-row reconstruction phenomenon is also given with reference to the observed results in this work as H is absorbed from the surface to the first subsurface layer.

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Hydrogen-induced missing-row reconstructions of Pd(110) studied by scanning tunneling microscopy

Cited by 36 publications

References 15 publications

Ab Initio Molecular Dynamics Simulations of the Adsorption of H₂ on Palladium Surfaces

Ab Initio Molecular Dynamics Simulations of the Adsorption of H₂ on Palladium Surfaces

Understanding the mechanism of H atom absorption in the Pd(1 1 0) surface

Ab initioInvestigation of Hydrogen Atom Adsorption and Absorption on Pd(110) Surface

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Hydrogen-induced missing-row reconstructions of Pd(110) studied by scanning tunneling microscopy

Cited by 36 publications

References 15 publications

Ab Initio Molecular Dynamics Simulations of the Adsorption of H2 on Palladium Surfaces

Ab Initio Molecular Dynamics Simulations of the Adsorption of H2 on Palladium Surfaces

Understanding the mechanism of H atom absorption in the Pd(1 1 0) surface

Ab initioInvestigation of Hydrogen Atom Adsorption and Absorption on Pd(110) Surface

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Ab Initio Molecular Dynamics Simulations of the Adsorption of H₂ on Palladium Surfaces

Ab Initio Molecular Dynamics Simulations of the Adsorption of H₂ on Palladium Surfaces