Electronic structure of NO adsorbed on stepped Pd(112)

Irokawa, Katsumi; Ito, Sukenobu; Kioka, Toshihide; Miki, Hirofumi

doi:10.1016/s0039-6028(99)00162-4

Cited by 10 publications

(8 citation statements)

References 14 publications

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“…In short, experimental studies of dissociation of gases such as O 2 , H 2 , N 2 , and NO on stepped Pt, Ag, Ru, and Pd surfaces, as the case may be, show the process to be significantly advanced in the presence of steps. For example, Dahl et al claim that N 2 dissociation rate on stepped Ru͑0001͒ is about nine orders of magnitude higher than on the terraces at 500 K. 11 Experiments have also pointed to the relative sensitivities of the step and terrace sites for adsorption: Irokawa et al interpret their ultraviolet photoelectron spectroscopy data 8 to imply preferential adsorption of NO on terrace sites of Pd͑211͒ at low coverages and at step sites at higher coverages, in agreement with previous experimental observations. 10 Theoretical studies based on densityfunctional theory have supported the general conclusion about the importance of steps arising from these and related experimental studies.…”

Section: Introductionsupporting

confidence: 68%

“…The first labels indicate the adsorption energy in a descending order ͑see also Table IV below͒ and the label in parentheses gives the coordination of the S atom at the particular site. Ϫ6.1% Ϫ4.8% Ϫ11.6% Ϫ6.5% ⌬d 5,6 Ϫ2.0% ϩ0.2% ϩ22.8% ϩ18.5% ⌬d 6,7 ϩ3.6% Ϫ8.2% Ϫ6.9% ⌬d 7,8 Ϫ2.7% Ϫ3.1% Ϫ1.7% ⌬d 8,9 ϩ0.0% ϩ6.3% ϩ2.8%…”

Section: Energetics and Relaxations Of Stepped Pd Surfacesmentioning

confidence: 99%

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Ab initiostudies of stepped Pd surfaces with and without S

et al. 2003

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We have performed a comprehensive first-principles study of the electronic and geometric structure of a set of clean and S covered vicinal Pd surfaces of ͑111͒ and ͑110͒, namely Pd͑211͒, Pd͑331͒, Pd͑320͒, and Pd͑551͒, each having three-atom wide terraces. The trends in the multilayer relaxation patterns can generally be explained on the basis of charge smoothening which makes the vicinals of Pd͑110͒ prone to larger and deeper relaxations in comparison to the Pd͑111͒ counterparts. A range of adsorption energies for preferred adsorption sites for S is found on all four surfaces, with Pd͑320͒ being the most receptive. We show that the adsorbate can have considerable effect on multilayer relaxations and registry of the substrate atoms. We discuss the nature of the S-Pd bonding and how this bonding is affected by the surface geometry and coordination. We relate the poisoning effect of S to the changes in the electronic structure of the substrate atoms.

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Section: Introductionsupporting

confidence: 68%

Section: Energetics and Relaxations Of Stepped Pd Surfacesmentioning

confidence: 99%

Ab initiostudies of stepped Pd surfaces with and without S

et al. 2003

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“…Four peaks were observed at 2.7, 9.4, 11.2 and 14.8 eV below the Fermi level (E F ) at 300 K. At around 4 eV, a bulk d-band peak remains on difference spectra [4,9]. The peaks at 9.4 and 11.2 eV were considered to be derived from 1π+5σ orbitals of NO adsorbed on terrace and step sites of Pd(112), respectively [4]. Ac-…”

Section: Almentioning

confidence: 99%

“…With increasing coverage, NO is adsorbed on threefold hollow sites at the terrace, and the preadsorbed NO changes from the threefold hollow sites to the twofold bridge sites with a slight downward tilt of steps. In a previous paper, we reported the electronic structure of NO adsorbed on a stepped Pd(112) surface [4]. The molecular orbital 1π+5σ of NO molecules adsorbed on step sites of Pd(112) was observed at 11.2 eV below the Fermi level.…”

Section: Introductionmentioning

confidence: 96%

“…The adsorption of NO on a stepped Pd(112) surface, which is composed of three-atom-wide (111) terraces and monatomic (001) steps, has been studied by several authors [2][3][4][5][6]. The experimental results of temperatureprogrammed desorption (TPD) and electron-stimulated desorption ion angular distribution (ESDIAD) showed that NO is adsorbed on terrace sites with the NO axis perpendicular to the terraces at low coverage, whereas NO is adsorbed on step sites with NO tilted downwards with increasing coverage [2].…”

Section: Introductionmentioning

confidence: 99%

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Influence of Step Sites on Thermal Behavior of NO on Stepped Pd(112) Studied by AES, XPS and UPS

Irokawa

Ito

Okada

et al. 2009

e-J. Surf. Sci. Nanotechnol.

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The adsorption and thermal dissociation of nitric oxide on a stepped Pd(112) surface has been investigated by Auger electron spectroscopy (AES), X-ray photoelectron spectroscopy (XPS), and ultraviolet photoelectron spectroscopy (UPS). NO undergoes molecular adsorption on a stepped Pd(112) surface at 300 K. With increasing temperature, some NO adsorbed on the surface desorbs molecularly and the remaining NO starts to dissociate into nitrogen and oxygen. The NO dissociation takes place preferentially at the step sites. All NO molecules adsorbed on the surface dissociate above 423 K. Nitrogen desorbs from the surface above 700 K but oxygen exists on the surface or subsurface. UPS results show that the peak at 11.2 eV below Fermi level (EF), originating from the 1π+5σ orbital of NO adsorbed on step sites of Pd (112), disappear at a lower temperature than does the peak of NO adsorbed on terrace sites. This indicates that NO molecules adsorbed on step sites are dissociated at a temperature lower than those at terrace sites. The dissociation activity of NO on Pd(112) is stronger than on the (111) and (110) surfaces, but weaker than on the (100) surface. The order of the dissociation activity is Pd(100) > Pd(112) > Pd(111) > Pd(110).

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Theoretical insight of nitric oxide adsorption on neutral and charged Pd_n (n = 1–5) clusters

Begum

Gogoi

Mishra

et al. 2015

Int J of Quantum Chemistry

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Density functional theory (DFT) calculations within the framework of generalized gradient approximation have been used to systematically investigate the adsorption of nitric oxide (NO) molecule on neutral, cationic, and anionic Pd n (n 5 1-5) clusters. NO coordinate to one Pd atom of the cluster by the end-on mode, where the tilted end-on structure is more favorable due to the additional electron in the p* orbital. On the contrary, in the neutral and cationic Pd 2 system, NO coordinates to the bridge site of cluster preferably by the side-on mode. Charge transfer between Pd clusters and NO molecule and the corresponding weakening of NAO bond is an essential factor for the adsorption. The NAO stretching frequency follow the order of cationic > neutral > anionic. Binding energy of NO on anionic clusters is found to be greater than those of neutral and cationic clusters.

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Electronic structure of NO adsorbed on stepped Pd(112)

Cited by 10 publications

References 14 publications

Ab initiostudies of stepped Pd surfaces with and without S

Ab initiostudies of stepped Pd surfaces with and without S

Influence of Step Sites on Thermal Behavior of NO on Stepped Pd(112) Studied by AES, XPS and UPS

Theoretical insight of nitric oxide adsorption on neutral and charged Pd_n (n = 1–5) clusters

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Electronic structure of NO adsorbed on stepped Pd(112)

Cited by 10 publications

References 14 publications

Ab initiostudies of stepped Pd surfaces with and without S

Ab initiostudies of stepped Pd surfaces with and without S

Influence of Step Sites on Thermal Behavior of NO on Stepped Pd(112) Studied by AES, XPS and UPS

Theoretical insight of nitric oxide adsorption on neutral and charged Pdn (n = 1–5) clusters

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Theoretical insight of nitric oxide adsorption on neutral and charged Pd_n (n = 1–5) clusters