Search Results - "Falsig, H."

Revisiting the nature of Cu sites in the activated Cu-SSZ-13 catalyst for SCR reaction by Borfecchia, E, Lomachenko, K A, Giordanino, F, Falsig, H, Beato, P, Soldatov, A V, Bordiga, S, Lamberti, C

“…Cu-SSZ-13 is a highly active NH -SCR catalyst for the abatement of harmful nitrogen oxides (NO , = 1, 2) from the exhausts of lean-burn engines. The study of…”
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Composition-driven Cu-speciation and reducibility in Cu-CHA zeolite catalysts: a multivariate XAS/FTIR approach to complexity by Martini, A, Borfecchia, E, Lomachenko, K A, Pankin, I A, Negri, C, Berlier, G, Beato, P, Falsig, H, Bordiga, S, Lamberti, C

“…The small pore Cu-CHA zeolite is attracting increasing attention as a versatile platform to design novel single-site catalysts for deNO applications and for…”
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Visualization of oscillatory behaviour of Pt nanoparticles catalysing CO oxidation by Vendelbo, S. B., Elkjær, C. F., Falsig, H., Puspitasari, I., Dona, P., Mele, L., Morana, B., Nelissen, B. J., van Rijn, R., Creemer, J. F., Kooyman, P. J., Helveg, S.

“…Many catalytic reactions under fixed conditions exhibit oscillatory behaviour. The oscillations are often attributed to dynamic changes in the catalyst…”
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Trends in CO Oxidation Rates for Metal Nanoparticles and Close-Packed, Stepped, and Kinked Surfaces by Jiang, T, Mowbray, D. J, Dobrin, S, Falsig, H, Hvolbæk, B, Bligaard, T, Nørskov, J. K

“…Using density functional theory calculations, we study trends in the CO oxidation activity for different metals and surfaces. Specifically, we show how the…”
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Finite Size Effects in Chemical Bonding: From Small Clusters to Solids by Kleis, J., Greeley, J., Romero, N. A., Morozov, V. A., Falsig, H., Larsen, A. H., Lu, J., Mortensen, J. J., Dułak, M., Thygesen, K. S., Nørskov, J. K., Jacobsen, K. W.

“…We address the fundamental question of which size a metallic nano-particle needs to have before its surface chemical properties can be considered to be those…”
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Comparison of mechanistic understanding and experiments for CO methanation over nickel by Wind, T.L., Falsig, H., Sehested, J., Moses, P.G., Nguyen, T.T.M.

“…[Display omitted] •Detailed DFT calculations performed at high CO coverage on Ni(111) and Ni(211).•Barrier/binding energies show that mechanism only involves…”
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Search Directions for Direct H2O2 Synthesis Catalysts Starting from Au12 Nanoclusters by Grabow, L. C., Hvolbæk, B., Falsig, H., Nørskov, J. K.

“…We present density functional theory calculations on the direct synthesis of H 2 O 2 from H 2 and O 2 over an Au 12 corner model of a gold nanoparticle. We…”
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Composition-driven Cu-speciation and reducibility in Cu-CHA zeolite catalysts: a multivariate XAS/FTIR approach to complexityElectronic supplementary information (ESI) available: Sample description and synthesis details, experimental setup for in situ XAS and FTIR spectroscopy, details on the MCR-ALS method, details on DFT-assisted XANES simulations, details on the determination of Npure by PCA, MCR-ALS results for downsized and upsized component spaces, additional information to support the ass by Martini, A, Borfecchia, E, Lomachenko, K. A, Pankin, I. A, Negri, C, Berlier, G, Beato, P, Falsig, H, Bordiga, S, Lamberti, C

“…The small pore Cu-CHA zeolite is attracting increasing attention as a versatile platform to design novel single-site catalysts for deNO x applications and for…”
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Composition-driven Cu-speciation and reducibility in Cu-CHA zeolite catalysts: a multivariate XAS/FTIR approach to complexity† †Electronic supplementary information (ESI) available: Sample description and synthesis details, experimental setup for in situ XAS and FTIR spectroscopy, details on the MCR-ALS method, details on DFT-assisted XANES simulations, details on the determination of N pure by PCA, MCR-ALS results for downsized and upsized component spaces, additional information to support the by Martini, A., Borfecchia, E., Lomachenko, K. A., Pankin, I. A., Negri, C., Berlier, G., Beato, P., Falsig, H., Bordiga, S., Lamberti, C.

“…Multivariate XAS analysis and in situ FTIR enable an unprecedented quantitative understanding of the composition impact on temperature-dependent Cu-speciation…”
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Revisiting the nature of Cu sites in the activated Cu-SSZ-13 catalyst for SCR reactionElectronic supplementary information (ESI) available: experimental section (sample description, in situ FTIR spectroscopy, synchrotron characterization, DFT-based analysis of XAS and XES data); XAS of hydrated Cu-SSZ-13; reversibility of the Cu(i) ↔ Cu(ii) redox chemistry and extra-ligand loss process upon high-temperature gas-flow switching; full report on DFT-optimized geometries; full report on EXAFS fitting by Borfecchia, E, Lomachenko, K. A, Giordanino, F, Falsig, H, Beato, P, Soldatov, A. V, Bordiga, S, Lamberti, C

“…Cu-SSZ-13 is a highly active NH 3 -SCR catalyst for the abatement of harmful nitrogen oxides (NO x , x = 1, 2) from the exhausts of lean-burn engines. The…”
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Revisiting the nature of Cu sites in the activated Cu-SSZ-13 catalyst for SCR reaction† †Electronic supplementary information (ESI) available: experimental section (sample description, in situ FTIR spectroscopy, synchrotron characterization, DFT-based analysis of XAS and XES data); XAS of hydrated Cu-SSZ-13; reversibility of the Cu(i) ↔ Cu(ii) redox chemistry and extra-ligand loss process upon high-temperature gas-flow switching; full report on DFT-optimized geometries; full report on EXAFS fitt by Borfecchia, E., Lomachenko, K. A., Giordanino, F., Falsig, H., Beato, P., Soldatov, A. V., Bordiga, S., Lamberti, C.

“…X-ray absorption and emission spectroscopy, FTIR and DFT unravel the major Cu species in the activated Cu-SSZ-13 catalyst for NH 3 -SCR. Cu-SSZ-13 is a highly…”
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Finite size effects in chemical bonding: from small clusters to solids by Kleis, J, Greeley, J, Romero, N.A, Morozov, V.A, Falsig, H, Larsen, A.H, Lu, J, Mortensen, J.J, Dulak, M, Thygesen, K.S, Norskov, J.K, Jacobsen, K.W

“…We address the fundamental question of which size a metallic nano-particle needs to have before its surface chemical properties can be considered to be those…”
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Finite Size Effects in Chemical Bonding: From Small Clusters to Solids by Kleis, J., Greeley, J., Romero, N. A., Morozov, V. A., Falsig, H., Larsen, A. H., Lu, J., Mortensen, J. J., Dułak, M., Thygesen, K. S., Nørskov, J. K., Jacobsen, K. W.

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Uptake of Phenol on Aerosol Particles by Falsig, Hanne, Gross, Allan, Kongsted, Jacob, Osted, Anders, Sloth, Marianne, Mikkelsen, Kurt V, Christiansen, Ove

“…We present a study of the interaction between a phenol molecule and an aerosol particle. The aerosol particle is represented by a cluster of 128 water…”
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