Population lifetimes of the OH stretching band of water molecules on zeolite surfaces

Fujino, Tatsuya; Kashitani, M.; Fukuyama, K.; Kubota, Jun; Kondo, Junko N.; Wada, Akira; Domen, Kazunari; Hirose, Chiaki; Wakabayashi, Fumitaka; Kano, Satoru S.

doi:10.1016/0009-2614(96)01006-8

Cited by 11 publications

(7 citation statements)

References 22 publications

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“…The band at ∼3609-3617 cm -1 has been assigned to hydroxyl groups in the 12 MR, the weaker low-frequency band to acid sites in the smaller cavities (8 MR or side pockets). [54][55][56][57][58] Studies of alkane 7): a small angle reflects a larger local strain on the bonding, leading to a somewhat looser O-H bond. The correlation between an increasing Al-O-Si angle and a decreasing O-H stretching frequency leads back to energetic consideration: In section VI.A we have pointed out that sites with larger intertetrahedral angles have a higher capacity to act as substitution/protonation sites; here we find a lower strain on the surrounding framework also results in a lower O-H frequency.…”

Section: Energetics Of Acid Sites and O-h Stretching Frequenciesmentioning

confidence: 99%

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Structural and Acidic Properties of Mordenite. An ab Initio Density-Functional Study

et al. 2000

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The effects of the Si → Al substitution on the structure of the siliceous framework and the structure and vibrational properties of Brønsted acid sites in mordenite have been studied using density-functional theory, both in the local-density approximation and including generalized gradient corrections to the exchange-correlation functional. The substitution induces a substantial local deformation of the polytetrahedral geometry of pure-silica mordenite. Also the counterions have a strong influence on the geometry of the framework. Protonation of bridging (Si)−O−(Al) oxygen atoms is accompanied by a further local distortion of the structure. Changes in the bond lengths remain well localized to the nearest neighborhood of the perturbation center; O−H stretching frequencies of acidic protons were calculated in both harmonic and anharmonic approximations, indicating a rather complex relationship among stability, frequencies, and local environment of the Brønsted acid sites.

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Section: Energetics Of Acid Sites and O-h Stretching Frequenciesmentioning

confidence: 99%

“…A typical FT-IR spectrum − of bare H-mordenite shows two adsorption bands at 3750 cm -1 and at about 3616 cm -1 . The weaker band at 3750 cm -1 is assigned to the OH modes of the terminal silanol group located at either the external surface or framework defects.…”

Section: Energetics Of Acid Sites and O−h Stretching Frequenciesmentioning

confidence: 99%

Structural and Acidic Properties of Mordenite. An ab Initio Density-Functional Study

et al. 2000

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“…While time-dependent vibrational behavior of zeolites has been investigated by early pump–probe transient spectroscopies on picosecond time scales, − advancements in ultrafast IR spectroscopy present the opportunity for studying the femtosecond-time scale dynamics of these systems, as well as correlations between vibrations using 2DIR techniques. This improvement in time resolution allows for the measurement of hydrogen bonding dynamics.…”

Section: Reactivitymentioning

confidence: 88%

Advanced Materials for Energy-Water Systems: The Central Role of Water/Solid Interfaces in Adsorption, Reactivity, and Transport

et al. 2021

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The structure, chemistry, and charge of interfaces between materials and aqueous fluids play a central role in determining properties and performance of numerous water systems. Sensors, membranes, sorbents, and heterogeneous catalysts almost uniformly rely on specific interactions between their surfaces and components dissolved or suspended in the waterand often the water molecules themselvesto detect and mitigate contaminants. Deleterious processes in these systems such as fouling, scaling (inorganic deposits), and corrosion are also governed by interfacial phenomena. Despite the importance of these interfaces, much remains to be learned about their multiscale interactions. Developing a deeper understanding of the molecular-and mesoscale phenomena at water/solid interfaces will be essential to driving innovation to address grand challenges in supplying sufficient fit-for-purpose water in the future. In this Review, we examine the current state of knowledge surrounding adsorption, reactivity, and transport in several key classes of water/solid interfaces, drawing on a synergistic combination of theory, simulation, and experiments, and provide an outlook for prioritizing strategic research directions.

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“…In studies of the vibrational relaxation of hydroxyl groups in crystals , the relaxation was described to occur via crystal vibrations that are assumed to be harmonic. The temperature dependence of the relaxation was described with the multiphonon relaxation model of Nitzan et al , In this model the accepting mode is formed by a combination tone that consists of a number of low-frequency phonon excitations.…”

Section: Discussionmentioning

confidence: 99%

“…The present results show that the vibrational relaxation mechanism of the OH stretching vibrations of water is quite anomalous, even when the water molecules are contained in a highly ordered crystal structure. While most high-frequency vibrations, like covalently bound hydroxyl vibrations, , relax via multiphonon decay, following the relaxation model of Nitzan et al, , water molecules relax via the bending mode vibration in combination with anharmonic low-frequency intermolecular modes. This relaxation mechanism leads to a very different temperature dependence of the relaxation that in some cases, e.g., neat water, ,, even leads to a deceleration of the relaxation with temperature.…”

Section: Discussionmentioning

confidence: 99%

Vibrational Energy Relaxation of Water Molecules in a Hydrated Lithium Nitrate Crystal

Smit

Bakker

2016

J. Phys. Chem. C

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Water molecules in hydrated salts often have a well-defined geometrical arrangement and form an excellent model system for studying the effects of the hydrogen-bond environment on vibrational energy relaxation. Hydrated lithium nitrate contains two distinct types of crystal water molecules. One water molecule makes strong and weak hydrogen bonds; the other water molecule makes two bifurcated hydrogen bonds. We use femtosecond two-dimensional infrared spectroscopy to probe the vibrational relaxation dynamics of the OD stretch vibration of dilute HDO molecules in lithium nitrate trihydrate. In the temperature range from 22 to 295 K we observe a decrease in vibrational lifetime from 3.8 ± 0.2 to 2.8 ± 0.1 ps for the strongly hydrogen-bonded species, from 5.41 ± 0.08 to 4.14 ± 0.05 ps for the bifurcated hydrogen-bonded species, and from 10.4 ± 0.2 to 8.8 ± 0.4 ps for weakly hydrogen-bonded species. This temperature dependence is opposite to that of the OD stretch vibration of dilute HDO:H2O ice, for which the vibrational lifetime increases from 480 ± 40 fs at 25 K to 850 ± 60 fs at 265 K. We discuss the origin of this difference in temperature dependence.

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Population lifetimes of the OH stretching band of water molecules on zeolite surfaces

Cited by 11 publications

References 22 publications

Structural and Acidic Properties of Mordenite. An ab Initio Density-Functional Study

Structural and Acidic Properties of Mordenite. An ab Initio Density-Functional Study

Advanced Materials for Energy-Water Systems: The Central Role of Water/Solid Interfaces in Adsorption, Reactivity, and Transport

Vibrational Energy Relaxation of Water Molecules in a Hydrated Lithium Nitrate Crystal

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