Search Results - "Catlow, Richard A."

Bandgap Engineering of Organic Semiconductors for Highly Efficient Photocatalytic Water Splitting by Wang, Yiou, Silveri, Fabrizio, Bayazit, Mustafa K., Ruan, Qiushi, Li, Yaomin, Xie, Jijia, Catlow, C. Richard A., Tang, Junwang

“…The bandgap engineering of semiconductors, in particular low‐cost organic/polymeric photocatalysts could directly influence their behavior in visible photon…”
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Identification of single-site gold catalysis in acetylene hydrochlorination by Malta, Grazia, Kondrat, Simon A., Freakley, Simon J., Davies, Catherine J., Lu, Li, Dawson, Simon, Thetford, Adam, Gibson, Emma K., Morgan, David J., Jones, Wilm, Wells, Peter P., Johnston, Peter, Catlow, C. Richard A., Kiely, Christopher J., Hutchings, Graham J.

“…There remains considerable debate over the active form of gold under operating conditions of a recently validated gold catalyst for acetylene…”
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Strain and Orientation Modulated Bandgaps and Effective Masses of Phosphorene Nanoribbons by Han, Xiaoyu, Stewart, Henry Morgan, Shevlin, Stephen A, Catlow, C. Richard A, Guo, Zheng Xiao

“…Passivated phosphorene nanoribbons, armchair (a-PNR), diagonal (d-PNR), and zigzag (z-PNR), were investigated using density functional theory. Z-PNRs…”
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Synergistic ultraviolet and visible light photo-activation enables intensified low-temperature methanol synthesis over copper/zinc oxide/alumina by Xie, Bingqiao, Wong, Roong Jien, Tan, Tze Hao, Higham, Michael, Gibson, Emma K., Decarolis, Donato, Callison, June, Aguey-Zinsou, Kondo-Francois, Bowker, Michael, Catlow, C. Richard A., Scott, Jason, Amal, Rose

“…Although photoexcitation has been employed to unlock the low-temperature equilibrium regimes of thermal catalysis, mechanism underlining potential interplay…”
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Designer Titania-Supported Au–Pd Nanoparticles for Efficient Photocatalytic Hydrogen Production by Su, Ren, Tiruvalam, Ramchandra, Logsdail, Andrew J, He, Qian, Downing, Christopher A, Jensen, Mikkel T, Dimitratos, Nikolaos, Kesavan, Lokesh, Wells, Peter P, Bechstein, Ralf, Jensen, Henrik H, Wendt, Stefan, Catlow, C. Richard A, Kiely, Christopher J, Hutchings, Graham J, Besenbacher, Flemming

“…Photocatalytic hydrogen evolution may provide one of the solutions to the shift to a sustainable energy society, but the quantum efficiency of the process…”
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Methanol loading dependent methoxylation in zeolite H-ZSM-5 by Matam, Santhosh K, Nastase, Stefan A. F, Logsdail, Andrew J, Richard. A Catlow, C

“…We evaluate the effect of the number of methanol molecules per acidic site of H-ZSM-5 on the methoxylation reaction at room temperature by applying operando…”
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Open-Source, Python-Based Redevelopment of the ChemShell Multiscale QM/MM Environment by Lu, You, Farrow, Matthew R, Fayon, Pierre, Logsdail, Andrew J, Sokol, Alexey A, Catlow, C. Richard A, Sherwood, Paul, Keal, Thomas W

“…ChemShell is a scriptable computational chemistry environment with an emphasis on multiscale simulation of complex systems using combined quantum mechanical…”
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Electron Counting in Solids: Oxidation States, Partial Charges, and Ionicity by Walsh, Aron, Sokol, Alexey A, Buckeridge, John, Scanlon, David O, Catlow, C. Richard A

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Spatial Profiling of a Pd/Al2O3 Catalyst during Selective Ammonia Oxidation by Decarolis, Donato, Clark, Adam H, Pellegrinelli, Tommaso, Nachtegaal, Maarten, Lynch, Evan W, Catlow, C. Richard A, Gibson, Emma K, Goguet, Alexandre, Wells, Peter P

“…The utilization of operando spectroscopy has allowed us to watch the dynamic nature of supported metal nanoparticles. However, the realization that subtle…”
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Impact of Nanoparticle–Support Interactions in Co3O4/Al2O3 Catalysts for the Preferential Oxidation of Carbon Monoxide by Nyathi, Thulani M, Fischer, Nico, York, Andrew P. E, Morgan, David J, Hutchings, Graham J, Gibson, Emma K, Wells, Peter P, Catlow, C. Richard A, Claeys, Michael

“…Different supporting procedures were followed to alter the nanoparticle–support interactions (NPSI) in two Co3O4/Al2O3 catalysts, prepared using the reverse…”
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Combined In Situ XAFS/DRIFTS Studies of the Evolution of Nanoparticle Structures from Molecular Precursors by Dann, Ellie K, Gibson, Emma K, Catlow, Richard A, Collier, Paul, Eralp Erden, Tugce, Gianolio, Diego, Hardacre, Christopher, Kroner, Anna, Raj, Agnes, Goguet, Alexandre, Wells, Peter P

“…The rational design of catalyst materials is of great industrial significance, yet there is a fundamental lack of knowledge in some of the most…”
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Compressive Straining of Bilayer Phosphorene Leads to Extraordinary Electron Mobility at a New Conduction Band Edge by Morgan Stewart, Henry, Shevlin, Stephen A, Catlow, C. Richard A, Guo, Zheng Xiao

“…By means of hybrid DFT calculations and the deformation potential approximation, we show that bilayer phosphorene under slight compression perpendicular to its…”
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Surface Energies Control the Self-Organization of Oriented In2O3 Nanostructures on Cubic Zirconia by Zhang, Kelvin H. L, Walsh, Aron, Catlow, C. Richard A, Lazarov, Vlado K, Egdell, Russell G

“…Highly aligned one-dimensional (1D) nanorods of the transparent conducting oxide In2O3 have been grown on (110)-oriented Y-stabilized ZrO2 substrates, whereas…”
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Oxidation states and ionicity by Walsh, Aron, Sokol, Alexey A., Buckeridge, John, Scanlon, David O., Catlow, C. Richard A.

“…The concepts of oxidation state and atomic charge are entangled in modern materials science. We distinguish between these quantities and consider their…”
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Anharmonicity in the High-Temperature Cmcm Phase of SnSe: Soft Modes and Three-Phonon Interactions by Skelton, Jonathan M, Burton, Lee A, Parker, Stephen C, Walsh, Aron, Kim, Chang-Eun, Soon, Aloysius, Buckeridge, John, Sokol, Alexey A, Catlow, C Richard A, Togo, Atsushi, Tanaka, Isao

“…The layered semiconductor SnSe is one of the highest-performing thermoelectric materials known. We demonstrate, through a first-principles lattice-dynamics…”
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Computational modelling as a tool in structural science by Catlow, C. Richard A.

“…This editorial gives a brief discussion of the current status and role of computational modelling as a technique in structural science…”
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Role of Sulfation of Zirconia Catalysts in Vapor Phase Ketonization of Acetic Acid by Delarmelina, Maicon, Deshmukh, Gunjan, Goguet, Alexandre, Catlow, C Richard A, Manyar, Haresh

“…The effect of the sulfation of zirconia catalysts on their structure, acidity/basicity, and catalytic activity/selectivity toward the ketonization of organic…”
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The potential of manganese nitride based materials as nitrogen transfer reagents for nitrogen chemical looping by Laassiri, Said, Zeinalipour-Yazdi, Constantinos D., Catlow, C. Richard A., Hargreaves, Justin S.J.

“…[Display omitted] •Manganese nitride materials were prepared using a molten salt technique.•Lattice nitrogen reactivity was studied using the ammonia synthesis…”
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Zinc oxide: A case study in contemporary computational solid state chemistry by Catlow, C. Richard A, French, Samuel A, Sokol, Alexey A, Al-Sunaidi, Abdullah A, Woodley, Scott M

“…Computational techniques have been applied to study a broad range of chemical and physical properties of zinc oxide. Both interatomic-potential and density…”
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DFT-D3 Study of Molecular N2 and H2 Activation on Co3Mo3N Surfaces by Zeinalipour-Yazdi, Constantinos D, Hargreaves, Justin S. J, Catlow, C. Richard A

“…Cobalt molybdenum nitride (Co3Mo3N) is one of the most active catalysts for ammonia synthesis, although the atomistic details of the reaction mechanism are…”
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