22 Result(s)
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C. Richard A. Catlow
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Article
Open AccessLocalized thermal levering events drive spontaneous kinetic oscillations during CO oxidation on Rh/Al2O3
Unravelling kinetic oscillations, which arise spontaneously during catalysis, has been a challenge for decades but is important not only to understand these complex phenomena but also to achieve increased acti...
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Article
Au-ZSM-5 catalyses the selective oxidation of CH4 to CH3OH and CH3COOH using O2
The oxidation of methane, the main component of natural gas, to selectively form oxygenated chemical feedstocks using molecular oxygen has been a long-standing grand challenge in catalysis. Here, using gold na...
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Article
Open AccessMethanol dynamics in H-ZSM-5 with Si/Al ratio of 25: a quasi-elastic neutron scattering (QENS) study
Methanol dynamics in zeolite H-ZSM-5 (Si/Al of 25) with a methanol loading of ~ 30 molecules per unit cell has been studied at 298, 323, 348 and 373 K by incoherent quasi-elastic neutron scattering (QENS). The...
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Article
Open AccessSynergistic ultraviolet and visible light photo-activation enables intensified low-temperature methanol synthesis over copper/zinc oxide/alumina
Although photoexcitation has been employed to unlock the low-temperature equilibrium regimes of thermal catalysis, mechanism underlining potential interplay between electron excitations and surface chemical pr...
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Article
Structural selectivity of supported Pd nanoparticles for catalytic NH3 oxidation resolved using combined operando spectroscopy
The selective catalytic oxidation of NH3 to N2 presents a promising solution for the abatement of unused NH3-based reductants from diesel exhaust after treatment. Supported Pd nanoparticle catalysts show selectiv...
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Article
Oxidation states and ionicity
The concepts of oxidation state and atomic charge are entangled in modern materials science. We distinguish between these quantities and consider their fundamental limitations and utility for understanding mat...
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Article
Open AccessComputational investigation of CO adsorbed on Aux, Agx and (AuAg)x nanoclusters (x = 1 − 5, 147) and monometallic Au and Ag low-energy surfaces
Density functional theory calculations have been performed to investigate the use of CO as a probe molecule for the determination of the structure and composition of Au, Ag and AuAg nanoparticles. For very sm...
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Article
Open AccessA Computational Study of the Heterogeneous Synthesis of Hydrazine on Co3Mo3N
Periodic and molecular density functional theory calculations have been applied to elucidate the associative mechanism for hydrazine and ammonia synthesis in the gas phase and hydrazine formation on Co3Mo3N. We f...
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Article
Open AccessThe sphere-in-contact model of carbon materials
A sphere-in-contact model is presented that is used to build physical models of carbon materials such as graphite, graphene, carbon nanotubes and fullerene. Unlike other molecular models, these models have cor...
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Article
Band alignment of rutile and anatase TiO2
A convincing explanation of why mixed phases of anatase and rutile TiO2 outperform individual polymorphs is lacking. An energetic band alignment of ~0.4 eV is now shown to exist between the two phases with anatas...
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Article
Correlating Enantioselectivity with Activation Energies in the Asymmetric Hydrogenation of Acetophenone Catalysed by Noyori-Type Complexes
The reduction of acetophenone catalysed by Ru(diphosphine)(diamine) complexes, with various diphosphine and diamine ligands, has been investigated theoretically using density functional theory. The results sho...
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Article
On the Nature and Location of Organic Template Molecules and Their Effect on the Stability and Redox Properties of Microporous CoAlPO-34 Catalyst
Small-pore CoAlPO-34 materials were synthesized with a variety of organic template molecules and were characterized in detail, employing microcrystal diffraction, powder diffraction and in situ combined XRD/XAS t...
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Article
The Extremely High Specificity of N-Methyldicyclohexylamine for the Production of the Large-Pore Microporous AFI Material
We describe a highly efficient synthesis of microporous aluminophosphate AlPO4-5 and its heteroatom-substituted variants, using N-methyldicyclohexylamine as a structure-directing agent that, in addition, does not...
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Article
Combining X‐ray absorption with X‐ray diffraction for the structural elucidation of catalysts
We describe how the combined XAS/XRD technique can provide powerful information on the structures of catalytically active centres. We consider some of the most industrially important catalysts, including Fe‐ZS...
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QM Study on Transition Metal Perovskites
We present the results of ab-initio Hartree-Fock calculations on a set of perovskite-structured transition metal oxides, in which the transition metal ion has electronic configuration d(0). The analysis of the so...
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Article
Diffusion of a para- and ortho-xylene mixture in CIT-1 zeolite: a molecular dynamics study
Molecular dynamics techniques have been used to simulate the diffusion of a binary mixture of ortho- and para-xylene in the purely siliceous zeolite CIT-1, a microporous solid with two channel systems of 10 an...
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Article
A density functional study of Ti/MgCl 2 -supported Ziegler–Natta catalysts
Total energy pseudopotential calculations have been used to examine the adsorption of TiCl4 at both the 110 and 100 surfaces of magnesium chloride. Titanium(IV) chloride is found to bind most strongly on the 100 ...
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Article
De novo design of structure-directing agents for the synthesis of microporous solids
THE synthesis of microporous materials such as aluminosilicates and aluminophosphates, which are widely exploited as solid acid catalysts, ion exchangers and in gas separation, is facilitated by the use of st...
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A Study of the Iron/Sodalite Catalyst for the Partial Oxidation of Methane to Methanol
The synthesis, characterisation and reactivity of an iron/sodalite catalyst for the partial oxidation of methane to methanol are described and discussed. In a limited temperature range, ca. 410°C, and at 34 ba...
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Article
Preparation, characterisation and activity of an iron/sodalite catalyst for the oxidation of methane to methanol
An iron sodalite catalyst similar to that reported to have good selectivity for the oxidation of methane to methanol by Lyons et al. has been prepared, tested and characterised. In a limited range of temperatu...
