Vibrational Spectroscopy with Neutrons: A Review of New Directions

Parker, Stewart F.; Lennon, David; Albers, Peter

doi:10.1366/11-06456

Cited by 152 publications

(190 citation statements)

References 42 publications

Supporting

Mentioning

187

Contrasting

Order By: Relevance

“…As a first step towards studying adsorbed hydrogen in materials, we have chosen to investigate solid and liquid H2 and D2 as a test of whether it is possible to observe the H-H/D-D stretch directly. Such a measurement is only possible with a direct geometry spectrometer at a spallation neutron source, since only this combination of facilities gives access to high energy neutrons with a wide range of momentum transfer (Q, Å -1 ) [9]. The only previous attempt [10] at this measurement, that we are aware of, was inconclusive.…”

Section: Introductionmentioning

confidence: 89%

See 1 more Smart Citation

Observation of the stretch mode in H₂ and D₂ by inelastic neutron scattering spectroscopy

Parker

Ewings

Fernandez-Alonso

et al. 2018

J. Phys.: Conf. Ser.

View full text Add to dashboard Cite

Abstract. The interaction of H2 with materials is relevant to areas such as catalysis, hydrogen storage and fuel cells. Inelastic neutron scattering has been extensively used for such studies, which have generally utilised the J 01 rotational line at 14.5 meV of parahydrogen. Unfortunately, this is very difficult to model. The problem would be mitigated by studying the fundamental H-H stretch vibration at 516 meV, because the calculation becomes a conventional lattice dynamics problem, which is tractable with density functional theory. Here, we have chosen to investigate solid and liquid H2 and D2 as a test of whether it is possible to observe the H-H and D-D stretch. This is only possible with a direct geometry spectrometer at a spallation neutron source, since only this combination of facilities gives access to high energy neutrons with a wide range of momentum transfer. The measurements were successful and, in addition to several rotational states of the ground vibrational state, a feature recoiling from an origin value of 516 meV for H2 and from 370 meV for D2 is observed in both the solid and liquid states. These are assigned to the H-H and D-D stretch respectively. IntroductionThe study of molecular hydrogen (H2, dihydrogen) in, or on, materials is relevant to areas such as catalysis [1], hydrogen storage [2] and fuel cells [3]. Inelastic neutron scattering (INS) is well-suited to studies of such systems because the large 1 H cross section and the transparency of most materials to neutrons means that most of the information obtained directly relates to the adsorbed dihydrogen. These studies are almost invariably carried out with the J 01 rotational line at 14.5 meV of parahydrogen as the probe of choice [4]. The reasons for this are that not only its transition energy [4] but also its underlying line shape [5,6] are sensitive probes of the local environment and the instruments generally have their best resolution in this energy region.The disadvantage of studying the rotational transition is that it is very difficult to model. This has been done with either a phenomenological model of how the rotational energy levels behave in an applied potential [4] or have required very sophisticated multi-dimensional ab initio calculations [7]. These difficulties could be reduced by studying the fundamental H-H stretch vibration at 516 meV, because the calculation is now a conventional lattice dynamics problem, which is tractable with density functional theory [8].

show abstract

Section: Introductionmentioning

confidence: 89%

“…The INS measurements were carried out with the direct geometry spectrometer MAPS [9,11] at the ISIS Facility [12]. The high resolution "A" chopper package was used with incident energies, Ei, in the range 30 -2000 meV.…”

Section: Methodsmentioning

confidence: 99%

Observation of the stretch mode in H₂ and D₂ by inelastic neutron scattering spectroscopy

Parker

Ewings

Fernandez-Alonso

et al. 2018

J. Phys.: Conf. Ser.

View full text Add to dashboard Cite

show abstract

“…19 This has the consequence that silica is essentially transparent to neutrons and the entire 0 -4000 cm -1 range is accessible, in particular there is no spectral cut-off at ~1400 cm -1 as there is for infrared spectroscopy. INS spectra were recorded using the MAPS 20 and TOSCA 21 spectrometers at ISIS. 22 On TOSCA the resolution is ~ 1.25% of the energy transfer across the entire energy range, while on MAPS, under the conditions used here, it is ~1.5% of the incident energy at the largest energy transfer and degrades with decreasing energy transfer.…”

Section: Inelastic Neutron Scattering Spectroscopymentioning

confidence: 99%

“…Thus TOSCA provides excellent energy resolution at energy transfers <1600 cm -1 , at larger energy transfer MAPS provides better resolution by virtue of the access to low momentum transfer. 20 TOSCA and MAPS are highly complementary and enable the complete range of interest, 0 -4000 cm -1 , to be covered with reasonable resolution.…”

Section: Inelastic Neutron Scattering Spectroscopymentioning

confidence: 99%

The application of inelastic neutron scattering to investigate the interaction of methyl propanoate with silica

McFarlane

Geller

Silverwood

et al. 2016

Phys. Chem. Chem. Phys.

Self Cite

View full text Add to dashboard Cite

. (2016) The application of inelastic neutron scattering to investigate the interaction of methyl propanoate with silica. Physical Chemistry Chemical Physics, 18(26), pp. 17210-17216. (doi:10.1039/C6CP01276K) This is the author's final accepted version.There may be differences between this version and the published version. You are advised to consult the publisher's version if you wish to cite from it.http://eprints.gla.ac.uk/119093/ e.g. caesium nitrate supported on high surface area silica. 5 The reaction is thought to be an example of base catalysis, with the catalyst presenting basic sites that control the chemisorption and subsequent reaction of the two reagents. However, a survey of the literature indicates a paucity of work examining the interaction of oxygenates and esters in particular on oxide surfaces. Preliminary studies on silicas similar to that used with the Alpha process are believed to indicate the presence of both weak Brønsted acid and Brønsted base sites, 2 although the evidence for these assertions is not in the public domain.This paper is divided into two parts. To our knowledge, methyl propanoate has been neither structurally nor spectroscopically characterised; thus, Part 1 provides a comprehensive description of the solid state structure and vibrational spectroscopy of methyl propanoate in the gas, liquid and solid phases, with assignments supported by periodic density functional theory (DFT). In Part 2 we characterise the adsorption of methyl propanoate on a representative silica (Fuji Q-10 silica spheres). Previous work by Jackson and coworkers examined the adsorption of acetic acid on this particular silica, as well as Cs-doped Q-10, with the latter constituting model methyl methacrylate synthesis catalysts. 6 That work followed on from a patent filed in 1999 by Jackson and co-workers at ICI (UK) entitled 'novel catalyst for manufacture of ethylenically unsaturated acids or esters, especially for manufacture of methyl methacrylate'. 7 Silica spheres, as opposed to silica powder, are attractive to industrial use as bulk handling properties are simplified. Against this background, Fuji Q-10 silica is examined in this communication. The combined structural and spectroscopic

show abstract

“…The CuH samples were either loaded (in a glovebag) into sealed aluminium cans or the same samples that were used for the SANDALS measurements in their TiZr cans were loaded into a closed cycle cryostat and cooled to $ 20 K. The INS spectra were then recorded with the high resolution ($ 1.25% of the energy transfer) spectrometer TOSCA (Parker et al, 2014) at ISIS for 8-12 h. (The spectra were recorded at low temperature in order to minimize the Debye-Waller factor; Parker et al, 2011. ) …”

Section: Inelastic Neutron Scattering (Ins) Spectroscopymentioning

confidence: 99%

Structure and spectroscopy of CuH preparedviaborohydride reduction

Bennett

Wilson

Murphy

et al. 2015

Acta Crystallogr Sect B

Self Cite

View full text Add to dashboard Cite

Copper(I) hydride (cuprous hydride, CuH) was the first binary metal hydride to be discovered (in 1844) and is singular in that it is synthesized in solution, at ambient temperature. There are several synthetic paths to CuH, one of which involves reduction of an aqueous solution of CuSO 4 Á5H 2 O by borohydride ions. The product from this procedure has not been extensively characterized. Using a combination of diffraction methods (X-ray and neutron) and inelastic neutron scattering spectroscopy, we show that the CuH from the borohydride route has the same bulk structure as CuH produced by other routes. Our work shows that the product consists of a core of CuH with a shell of water and that this may be largely replaced by ethanol. This offers the possibility of modifying the properties of CuH produced by aqueous routes.

show abstract

Vibrational Spectroscopy with Neutrons: A Review of New Directions

Abstract: methyl chloride synthesis, the deactivation of methane reforming catalysts, and a model carbon monoxide oxidation catalyst.

Cited by 152 publications

References 42 publications

Observation of the stretch mode in H₂ and D₂ by inelastic neutron scattering spectroscopy

Observation of the stretch mode in H₂ and D₂ by inelastic neutron scattering spectroscopy

The application of inelastic neutron scattering to investigate the interaction of methyl propanoate with silica

Structure and spectroscopy of CuH preparedviaborohydride reduction

Contact Info

Product

Resources

About

Vibrational Spectroscopy with Neutrons: A Review of New Directions

Abstract: methyl chloride synthesis, the deactivation of methane reforming catalysts, and a model carbon monoxide oxidation catalyst.

Cited by 152 publications

References 42 publications

Observation of the stretch mode in H2 and D2 by inelastic neutron scattering spectroscopy

Observation of the stretch mode in H2 and D2 by inelastic neutron scattering spectroscopy

The application of inelastic neutron scattering to investigate the interaction of methyl propanoate with silica

Structure and spectroscopy of CuH preparedviaborohydride reduction

Contact Info

Product

Resources

About

Observation of the stretch mode in H₂ and D₂ by inelastic neutron scattering spectroscopy

Observation of the stretch mode in H₂ and D₂ by inelastic neutron scattering spectroscopy