The adsorption of bisulfate and sulfate anions over a Pt(111) electrode: A first principle study of adsorption configurations, vibrational frequencies and linear sweep voltammogram simulations

Yeh, Kuan Yu; Restaino, Nicholas A.; Esopi, Monica R.; Maranas, Janna K.; Janik, Michael J.

doi:10.1016/j.cattod.2012.03.011

Cited by 62 publications

(71 citation statements)

References 68 publications

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“…The DFT simulation by Yeh et al [8] shows a positive Stark coefficient for both the single-sulfate adsorption and SO 4 -OH coadsorption layer models. In our simulation, the adsorption band at 1180 cm À1 has a red shift with increasing electrode potential, which is determined by excess surface charge (see Figure 2 a).…”

mentioning

confidence: 97%

“…However, Jinnouchi et al [5] showed that this was caused by the SÀO u (O u , unadsorbed O) stretching of sulfate. Yeh et al [8] reported that it might be from both sulfate and bisulfate.…”

mentioning

confidence: 98%

“…Previous static simulations based on different models gave different conclusions because different effects were included in the corresponding models. Therefore, to find different or even contradictory results for the same properties from the different simulations is not unexpected, [5,[7][8][9] but does make direct comparisons difficult. Thus, a more comprehensive study was necessary that would provide a unified interpretation.…”

mentioning

confidence: 99%

“…[5,8] (The estimation of the Stark coefficient is explained in the Supporting Information.) From the STM experiments, [12] the adsorption appears to be in different sulfatewater coadsorption structures on Pt(111) at low and high sulfate coverages.…”

mentioning

confidence: 99%

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Vibrational Dynamics of Sulfate Anion Adsorption on Pt(111) Surface: Ab Initio Molecular Dynamics Simulations

et al. 2014

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The addition of nitromethane to tetramesityldisilene and tetramesityldigermene leads to the formation of the novel 1,3,2,4,5‐dioxazadisil‐ and digermolidine ring systems, respectively. The 1,3,2,4,5‐dioxazadisilolidine isomerizes to the 1,4,2,3,5‐dioxazadisilolidine ring system, whereas the 1,3,2,4,5‐dioxazadigermolidine undergoes ring opening to the isomeric oxime. The preferential formation of the 1,3,2,4,5‐dioxazadisilolidine, and its rearrangement to a 1,4,2,3,5‐dioxazadisilolidine, provides support for the suggested reaction pathway between nitromethane and the Si(100) 2×1 reconstructed surface.

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mentioning

confidence: 97%

“…However, Jinnouchi et al [5] showed that this was caused by the SÀO u (O u , unadsorbed O) stretching of sulfate. Yeh et al [8] reported that it might be from both sulfate and bisulfate.…”

mentioning

confidence: 98%

mentioning

confidence: 99%

mentioning

confidence: 99%

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Vibrational Dynamics of Sulfate Anion Adsorption on Pt(111) Surface: Ab Initio Molecular Dynamics Simulations

et al. 2014

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“…Also, the properties of sulphate adsorption have been theoretically studied by different groups. 7 In addition, there have been many investigations about the adsorption of sulphate on metal surfaces.…”

Section: Sulphate (So 4 2−mentioning

confidence: 99%

Remove of Sulphate Ion from Environmental Systems by using AlN Nanotubes

Baei¹,

Hashemian²,

Torabi³

et al. 2014

Bulletin of the Korean Chemical Society

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The adsorption behavior of the sulphate (SO4 2− ) on the external surface of (5,0), (8,0), and (10,0) zigzag AlNNTs was studied by using density functional calculations. Adsorption energies in the nanotubes are about −8.59, −8.04, −8.60 eV with a charge transfer of 0.59, 0.48, 0.56|e| from the sulphate ion to the nanotubes, respectively. The adsorption energies indicated that sulphate ion can be absorbed strongly on the nanotubes. Therefore, these nanotubes can be used for adsorption of sulphate ion from the environmental systems. It was found that diameter of the AlNNTs has slight role in the adsorption of sulphate ion. The electronic properties of the nanotubes showed notable changes upon the adsorption process.

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First‐Principles Approaches to Understanding Heterogeneous Catalysis

McCalman

Schneider

2014

Heterogeneous Catalysis at Nanoscale for Energy Applications

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The adsorption of bisulfate and sulfate anions over a Pt(111) electrode: A first principle study of adsorption configurations, vibrational frequencies and linear sweep voltammogram simulations

Cited by 62 publications

References 68 publications

Vibrational Dynamics of Sulfate Anion Adsorption on Pt(111) Surface: Ab Initio Molecular Dynamics Simulations

Vibrational Dynamics of Sulfate Anion Adsorption on Pt(111) Surface: Ab Initio Molecular Dynamics Simulations

Remove of Sulphate Ion from Environmental Systems by using AlN Nanotubes

First‐Principles Approaches to Understanding Heterogeneous Catalysis

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