Adsorption of carbon monoxide on Pd low‐index surfaces and (110) reconstructed surface

Zhang, Jing; Wang, Zhen; Wang, Ze Xin

doi:10.1002/sia.3687

Cited by 6 publications

(12 citation statements)

References 39 publications

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“…The optimization parameters of C–Pd and O–Pd are listed in Table , and the Sato parameters are △ O–Pd = 1.56, △ C–Pd = ‐0.6 and △ C–O = ‐0.34 according to our previous work . We calculate all critical characteristics (listed in Table ) of CO–Pd (210) and (510) stepped systems using this set of parameters.…”

Section: Resultsmentioning

confidence: 99%

“…In this paper, we construct the extended LEPS by three pair‐potential functions as such: one is a Morse function employed for the gaseous diatom and the 5‐MP is used for the other two. 5‐MP has been explicated in the literature . Here, stating briefly as follows: on the assumption that the metal cluster is frozen, the interaction energy

U (\overset{⇀}{R})

as the 5‐MP between an atom (which coordinate is specified by

\overset{R}{true}

) and the whole metal surface cluster can be written in the form of a Morse potential:

U (\vec{R}) = D \sum_{i = 1}^{C l u s t e r} (\frac{h_{i} + Q_{1}}{R_{i} + Q_{2}}) \{\exp [- 2 β (R_{i} - R_{0})] - 2 \exp [- β (R_{i} - R_{0})]\}

…”

Section: The Extended Leps Constructed By 5‐mp and Cluster Modelsmentioning

confidence: 99%

Section: The Extended Leps Constructed By 5‐mp and Cluster Modelsmentioning

confidence: 99%

“…In Eqn , there are five adjustable parameters: D , β , R , Q 1 and Q 2 have been described in detail in the literature . The five adjustable parameters of the C–Pd and O–Pd are obtained and listed in Table . The 5‐MP is regarded as the bonding interaction potential, thus the anti‐bonding interaction potential between the adatom and the metal surface cluster can be expressed as the following equation:

U^{+} (\vec{R}) = D^{+} \sum_{i = 1}^{C l u s t e r} (\frac{h_{i} + Q_{1}}{R_{i} + Q_{2}}) \{\exp [- 2 β (R_{i} - R_{0})] + 2 \exp [- β (R_{i} - R_{0})]\}

where

D^{+} = 0.5 D \frac{(1 - Δ)}{(1 + Δ)}

, △ is the so‐called Sato parameter.…”

Section: The Extended Leps Constructed By 5‐mp and Cluster Modelsmentioning

confidence: 99%

“…In this work, we attempt to reveal the adsorption dynamics characters of CO on Pd(s)‐[n(100)×(110)] stepped surfaces by using a theoretical method. Based on our previous study of adsorption and diffusion of CO molecules on Pd low‐index and (110) missing row reconstruction surfaces, and adsorption of CO on Pd (311) and (211) stepped surfaces, this work makes further investigation of the adsorption of CO on Pd (210) and (510) stepped surfaces with the extended LEPS.…”

Section: Introductionmentioning

confidence: 99%

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Adsorption of carbon monoxide on Pd (210) and (510) surfaces

Zhang

Wang

2012

Surface & Interface Analysis

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Adsorption of carbon monoxide on Pd (210) and (510) stepped surfaces has been investigated by the extended London-Eyring-Polyani-Sato method constructed using a five-parameter Morse potential. Pd (210) and (510) stepped surfaces consist of terrace with (100) structure and step with (110) character. These results show that there exist common characteristics of CO adsorption on these two surfaces. At low coverage, CO adsorbs in twofold bridge site of the (100) terrace. The critical characteristics inherit that of CO molecule adsorbed in twofold bridge site of (100) original surface. When the coverage is increased, the top site of (110) step is occupied. The critical characteristics resemble that of CO molecule adsorbed in top site of (110) original surface. A number of new sites are exposed on the boundary regions, for example, the fivefold hollow site (H) of these two surfaces. There are stable adsorption sites at high coverage. Because of the different length of the (100) terrace, the (210) and (510) stepped surfaces have some different characteristics. First, CO is tilted adsorption on bridge site of terrace of (210), but perpendicular on terrace of (510) surface. Second, the bridge site (B 1 ) where one Pd atom at the top of the step and the other at the bottom of the step is a stable adsorption site on (210), but the same type of site on Pd (510) surface is not.

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Section: Resultsmentioning

confidence: 99%

U (\overset{⇀}{R})

as the 5‐MP between an atom (which coordinate is specified by

\overset{R}{true}

) and the whole metal surface cluster can be written in the form of a Morse potential:

U (\vec{R}) = D \sum_{i = 1}^{C l u s t e r} (\frac{h_{i} + Q_{1}}{R_{i} + Q_{2}}) \{\exp [- 2 β (R_{i} - R_{0})] - 2 \exp [- β (R_{i} - R_{0})]\}

…”

Section: The Extended Leps Constructed By 5‐mp and Cluster Modelsmentioning

confidence: 99%

Section: The Extended Leps Constructed By 5‐mp and Cluster Modelsmentioning

confidence: 99%

U^{+} (\vec{R}) = D^{+} \sum_{i = 1}^{C l u s t e r} (\frac{h_{i} + Q_{1}}{R_{i} + Q_{2}}) \{\exp [- 2 β (R_{i} - R_{0})] + 2 \exp [- β (R_{i} - R_{0})]\}

where

D^{+} = 0.5 D \frac{(1 - Δ)}{(1 + Δ)}

, △ is the so‐called Sato parameter.…”

Section: The Extended Leps Constructed By 5‐mp and Cluster Modelsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Adsorption of carbon monoxide on Pd (210) and (510) surfaces

Zhang

Wang

2012

Surface & Interface Analysis

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Desorption Temperature Control of Palladium-Dissolved Hydrogen through Surface Structural Manipulation

2015

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To assess the possibility of controlling the desorption temperature of palladium-absorbed hydrogen (Habs) through surface structural manipulation, we investigated coadsorption systems of H and CO on Habs-charged Pd(110) surfaces through temperature-programmed desorption, low-energy electron diffraction, and H-depth profiling by nuclear reaction analysis (NRA). A CO coverage of 0.5 ML lifts the H-induced (1 × 2) pairing-row (PR) reconstruction on Habs precharged Pd(110), and, as on clean Pd(110), heating Pd(110) (1 × 1) holding 0.3–1.0 ML of CO gives rise to a missing-row (MR) structure. Whereas Habs desorbs through surface defects of clean, PR-reconstructed Pd(110) at 160 K, CO coadsorption onto Habs-loaded Pd(110) gives rise to three new high-temperature shifted Habs desorption modes at 200, 270, and 375 K that are assigned to different exit sites for resurfacing Habs atoms at regular terraces of the individual Pd(110) structures, i.e., the (1 × 2) PR, bulk-terminated (1 × 1), and (1 × 2) MR reconstruction, respectively. Our results thus manifest the ability to control the Habs desorption temperature through surface restructuring in well-defined CO coverage regimes. Furthermore, the long-speculated transfer of chemisorbed H into the Pd interior upon CO coadsorption is confirmed directly by NRA, revealing also that all Habs diffuses into the Pd bulk at 200 K.

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Near-Surface Accumulation of Hydrogen and CO Blocking Effects on a Pd–Au Alloy

2013

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Alloying Pd with Au has remarkable features of enhancement of hydrogen solubility compared to Pd and catalytic activity for reactions such as partial hydrogenation of unsaturated hydrocarbons. A key to understanding these phenomena is clarification of hydrogen behavior in the near-surface region. In the present work, by applying nuclear reaction analysis for high-resolution depth profiling of hydrogen in combination with thermal desorption spectroscopy, we show that hydrogen substantially accumulates in the near-surface region and is absorbed in the bulk of a single-crystal Pd70Au30(110) alloy. We also demonstrate a molecular cap effect of CO, where a small amount of CO adsorption greatly changes the hydrogen absorption and desorption behavior by blocking the entrance/exit channel for hydrogen. These findings lead to understanding and controlling the catalytic activity of the Pd–Au alloy and Pd-related surfaces and also open up a new method to control hydrogen transport across metal surfaces.

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Adsorption of carbon monoxide on Pd low‐index surfaces and (110) reconstructed surface

Cited by 6 publications

References 39 publications

Adsorption of carbon monoxide on Pd (210) and (510) surfaces

Adsorption of carbon monoxide on Pd (210) and (510) surfaces

Desorption Temperature Control of Palladium-Dissolved Hydrogen through Surface Structural Manipulation

Near-Surface Accumulation of Hydrogen and CO Blocking Effects on a Pd–Au Alloy

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