Adsorption of styrene on Ag(111)

Wei, W.; Huang, Weixin; White, John

doi:10.1016/j.susc.2004.09.016

Cited by 12 publications

(11 citation statements)

References 33 publications

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“…For propylene adsorbed on Ag surfaces, the ωCH 2 band was observed at 909 cm –1 in the IR spectra, slightly lower than the frequency of 912 cm –1 in free molecule. , This is in agreement with our calculated value at 910 cm –1 for propylene interacting with silver clusters. Similar phenomena were observed for 1-butene and styrene adsorbed on Ag surfaces. , For 1,3-butadiene, which is the simplest conjugated alkene containing two wagging modes, our calculated results showed that the wagging frequency of the methylene close to the silver cluster decreases as the CC bond length increases. At the same time, the wagging frequency of the other methylene increases as the CC bond length shortens.…”

Section: Resultssupporting

confidence: 82%

“…Similar phenomena were observed for 1-butene and styrene adsorbed on Ag surfaces. 72,73 For 1,3-butadiene, which is the simplest conjugated alkene containing two wagging modes, our calculated results showed that the wagging frequency of the methylene close to the silver cluster decreases as the CC bond length increases. At the same time, the wagging frequency of the other methylene increases as the CC bond length shortens.…”

Section: ■ Results and Discussionmentioning

confidence: 83%

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Binding Interaction and Raman Spectra of p−π Conjugated Molecules Containing CH₂/NH₂ Groups Adsorbed on Silver Surfaces: A DFT Study of Wagging Modes

Tao

Pang

et al. 2013

J. Phys. Chem. C

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The wagging mode is a characteristic out-of-plane bending vibration for a series of organic compounds containing −CH2/–NH2 groups, such as terminal olefins, p-substituted aniline derivates, and benzyl radicals. The SERS signal of the wagging mode is always sensitive to the interfacial interaction, displaying significant frequency shift and Raman enhancement. To understand the origin of the special SERS signal, density functional theory (DFT) calculation is performed to obtain harmonic vibrational frequencies and Raman intensities of equilibrium structures for the p−π conjugated molecules adsorbed on silver surfaces on the basis of the molecule–metallic cluster model. Our results showed that the frequency shift of the wagging mode is strongly dependent on the hybridization effect, the sp2 changing to sp3 hybridization causes a dramatic frequency shift for the wagging mode. Furthermore, our results also revealed the causes of the remarkable enhancement of this mode in SERS intensity. From the point of view of the frontier molecular orbital interaction and the change of electronic structures, the derivatives of polarizability tensor for the wagging coordinate are quite large appearing at the significant extent of the geometry deformation, closely associated with the p−π conjugation effect and the hybridization property, as well as the energy exchange of the frontier molecular orbitals. The last factor results in significant increases in the derivatives of polarizability tensor along with the direction of the wagging vibrations.

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Section: Resultssupporting

confidence: 82%

Section: ■ Results and Discussionmentioning

confidence: 83%

Binding Interaction and Raman Spectra of p−π Conjugated Molecules Containing CH₂/NH₂ Groups Adsorbed on Silver Surfaces: A DFT Study of Wagging Modes

Tao

Pang

et al. 2013

J. Phys. Chem. C

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“…Nevertheless, it is difficult to avoid the hydrogenation of vinyl group due to the thermodynamic favor over the hydrogenation of aldehyde or nitro group . Actually, conjugated vinyl group can only be adsorbed via a flat configuration for subsequent hydrogenation . Surface‐modification by organic molecules as a means to improve the selectivity has been successfully exploited .…”

Section: Introductionmentioning

confidence: 99%

Breaking Trade‐Off between Selectivity and Activity of Nickel‐Based Hydrogenation Catalysts by Tuning Both Steric Effect and d‐Band Center

et al. 2019

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For selective hydrogenation of chemicals the high selectivity is always at the expense of activity and improving both selectivity and activity is challenging. Here, by chelating with p ‐fluorothiophenol (SPhF)‐arrays, both steric and electronic effects are created to boost the performance of cheap nickel‐based catalysts. Compared with dinickel phosphide, the SPhF‐chelated one exhibits nearly 12 times higher activity and especially its selectivity is increased from 38.1% and 21.3% to nearly 100% in hydrogenations of 3‐nitrostyrene and cinnamaldehyde. Commercial catalysts like Raney Ni chelating with SPhF‐array also exhibits an enhanced selectivity from 20.5% and 23.4% to ≈100% along with doubled activity. Both experimental and density functional theory (DFT) calculation prove that the superior performance is attributed to the confined flat adsorption by ordered SPhF‐arrays and downshifted d‐band center of catalysts, leading to prohibited hydrogenation of the vinyl group and accelerative H 2 activation. Such a surface modification can provide an easily‐realized and low‐cost way to design catalysts for the selective hydrogenation.

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“…C 8 H 8 is an organic compound with the chemical formula C 6 H 5 CH=CH 2 , which is one derivative of C 6 H 6 . C 8 H 8 is the monomer of polystyrene, and its derivatives are widely used polymers in organic light emitting devices (OLED) and field-effect transistors (FET) [28]. Williams et al has studied the C 8 H 8 adsorption on the Ag (1 0 0) surface [29].…”

Section: Geometric and Electronic Structures Of Swcnts Niswcnts Andmentioning

confidence: 99%

Adsorption Properties of Typical Lung Cancer Breath Gases on Ni-SWCNTs through Density Functional Theory

Wan

Zhang

2017

Journal of Sensors

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A lot of useful information is contained in the human breath gases, which makes it an effective way to diagnose diseases by detecting the typical breath gases. This work investigated the adsorption of typical lung cancer breath gases: benzene, styrene, isoprene, and 1-hexene onto the surface of intrinsic and Ni-doped single wall carbon nanotubes through density functional theory. Calculation results show that the typical lung cancer breath gases adsorb on intrinsic single wall carbon nanotubes surface by weak physisorption. Besides, the density of states changes little before and after typical lung cancer breath gases adsorption. Compared with single wall carbon nanotubes adsorption, single Ni atom doping significantly improves its adsorption properties to typical lung cancer breath gases by decreasing adsorption distance and increasing adsorption energy and charge transfer. The density of states presents different degrees of variation during the typical lung cancer breath gases adsorption, resulting in the specific change of conductivity of gas sensing material. Based on the different adsorption properties of Ni-SWCNTs to typical lung cancer breath gases, it provides an effective way to build a portable noninvasive portable device used to evaluate and diagnose lung cancer at early stage in time.

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Adsorption of styrene on Ag(111)

Cited by 12 publications

References 33 publications

Binding Interaction and Raman Spectra of p−π Conjugated Molecules Containing CH₂/NH₂ Groups Adsorbed on Silver Surfaces: A DFT Study of Wagging Modes

Binding Interaction and Raman Spectra of p−π Conjugated Molecules Containing CH₂/NH₂ Groups Adsorbed on Silver Surfaces: A DFT Study of Wagging Modes

Breaking Trade‐Off between Selectivity and Activity of Nickel‐Based Hydrogenation Catalysts by Tuning Both Steric Effect and d‐Band Center

Adsorption Properties of Typical Lung Cancer Breath Gases on Ni-SWCNTs through Density Functional Theory

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Adsorption of styrene on Ag(111)

Cited by 12 publications

References 33 publications

Binding Interaction and Raman Spectra of p−π Conjugated Molecules Containing CH2/NH2 Groups Adsorbed on Silver Surfaces: A DFT Study of Wagging Modes

Binding Interaction and Raman Spectra of p−π Conjugated Molecules Containing CH2/NH2 Groups Adsorbed on Silver Surfaces: A DFT Study of Wagging Modes

Breaking Trade‐Off between Selectivity and Activity of Nickel‐Based Hydrogenation Catalysts by Tuning Both Steric Effect and d‐Band Center

Adsorption Properties of Typical Lung Cancer Breath Gases on Ni-SWCNTs through Density Functional Theory

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Binding Interaction and Raman Spectra of p−π Conjugated Molecules Containing CH₂/NH₂ Groups Adsorbed on Silver Surfaces: A DFT Study of Wagging Modes

Binding Interaction and Raman Spectra of p−π Conjugated Molecules Containing CH₂/NH₂ Groups Adsorbed on Silver Surfaces: A DFT Study of Wagging Modes