Zobrazeno 1 - 10
of 541
pro vyhledávání: '"Notker Rösch"'
Publikováno v:
Nature Communications, Vol 12, Iss 1, Pp 1-8 (2021)
The selectivity of Pd catalysts in 1-butene hydrogenation and isomerization depends on nanoparticle size. Herein, the authors show by combining experiment and modeling that the type and specific properties of the contributing surface facets are decis
Externí odkaz:
https://doaj.org/article/f10be24e23954ddf94bf38578dcbf1f7
Autor:
Katharina Wussow, Andrea Abram, Klaus Köhler, Chun-Ran Chang, Alexander Genest, Jun Li, Notker Rösch
Publikováno v:
Catalysis Communications, Vol 165, Iss , Pp 106441- (2022)
Relevant parameters for the leaching of palladium atoms from small Pd clusters during Heck reactions of bromobenzene and styrene have been explored computationally and experimentally. With density functional theory calculations, we modeled reaction f
Externí odkaz:
https://doaj.org/article/c2b5ab863d744356b8189f3148861e36
Autor:
Katharina Müller, Harald Foerstendorf, Robin Steudtner, Satoru Tsushima, Michael U. Kumke, Grégory Lefèvre, Jörg Rothe, Harris Mason, Zoltán Szabó, Ping Yang, Christian K. R. Adam, Rémi André, Katlen Brennenstuhl, Ion Chiorescu, Herman M. Cho, Gaëlle Creff, Frédéric Coppin, Kathy Dardenne, Christophe Den Auwer, Björn Drobot, Sascha Eidner, Nancy J. Hess, Peter Kaden, Alena Kremleva, Jerome Kretzschmar, Sven Krüger, James A. Platts, Petra J. Panak, Robert Polly, Brian A. Powell, Thomas Rabung, Roland Redon, Pascal E. Reiller, Notker Rösch, André Rossberg, Andreas C. Scheinost, Bernd Schimmelpfennig, Georg Schreckenbach, Andrej Skerencak-Frech, Vladimir Sladkov, Pier Lorenzo Solari, Zheming Wang, Nancy M. Washton, Xiaobin Zhang
Publikováno v:
ACS Omega, Vol 4, Iss 5, Pp 8167-8177 (2019)
Externí odkaz:
https://doaj.org/article/ff9c90af983249b28fd0fb76b84ea382
How TeO Defects in the MoVNbTeO Catalyst Material Affect the V4+ Distribution: A Computational Study
Publikováno v:
The Journal of Physical Chemistry C. 124:18628-18638
We studied computationally the effects of TeO defects on the distribution of reduced centers, V4+, in the MoVNbTeO M1 bulk material. To this end, we selected a distribution of V and Mo centers, constructed models with periodic boundary conditions, an
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::20362286f86fa73c4a7de92b8f492f3d
https://doi.org/10.1021/acs.jpcc.0c05447
https://doi.org/10.1021/acs.jpcc.0c05447
Publikováno v:
The Journal of Physical Chemistry A. 124:3805-3814
We studied the hydration and the first hydrolysis reaction of U(IV) and Np(IV) ions in an aqueous environment, applying a relativistic density functional method together with a recently proposed variant of a continuum solvation model where the solute
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4ce28e30322035d545040a2609a2d703
https://doi.org/10.1021/acs.jpca.9b11862
https://doi.org/10.1021/acs.jpca.9b11862
Publikováno v:
Nature Communications
RUA. Repositorio Institucional de la Universidad de Alicante
Universidad de Alicante (UA)
Nature Communications, Vol 12, Iss 1, Pp 1-8 (2021)
RUA. Repositorio Institucional de la Universidad de Alicante
Universidad de Alicante (UA)
Nature Communications, Vol 12, Iss 1, Pp 1-8 (2021)
The selectivity of 1-butene hydrogenation/isomerization on Pd catalysts is known to be particle size dependent. Here we show that combining well-defined model catalysts, atmospheric pressure reaction kinetics, DFT calculations and microkinetic modeli
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1ada9fc443bb9694a026d17295c433f3
https://doi.org/10.1038/s41467-021-26411-8
https://doi.org/10.1038/s41467-021-26411-8
Publikováno v:
European Journal of Inorganic Chemistry. 2019:4516-4526
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c78c66a9a0173722f29977e4e510aa23
https://doi.org/10.1002/ejic.201900759
https://doi.org/10.1002/ejic.201900759
Publikováno v:
Surface Science. 681:54-58
Using a DFT approach, we explored three pathways to formyl, HCO, starting from CO2, on a Ru(0001) model catalyst. Previously the direct CO scission has been discussed as preferential which we confirmed in this study. CO formation is both kinetically
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::ed2763482759b1f2ff83109d9ed41146
https://doi.org/10.1016/j.susc.2018.11.011
https://doi.org/10.1016/j.susc.2018.11.011
Autor:
Alexander Genest, Yin Wu, Sai V. C. Vummaleti, Nishamol Kuriakose, Shrabani Dinda, Notker Rösch
Publikováno v:
Catalysis Science & Technology. 9:2781-2793
The faujasite-supported Rh(I) complex [Rh(C2H4)2]+ was suggested as the active species in experiments showing the catalytic dimerization of ethene to butene in a highly selective fashion (78%), with ethane as side product (19%). As previous theoretic
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::81c60918c7fb80426d82b13a0ee57ac3
https://doi.org/10.1039/c9cy00617f
https://doi.org/10.1039/c9cy00617f
Publikováno v:
Catalysis Science & Technology. 9:1559-1569
We modeled the oxidative dehydrogenation of hydrocarbons at various oxygen sites in the basal plane of the M1 (orthorhombic) phase of the MoVOx catalyst material, determining hydrogen adsorption energies by applying a hybrid DFT method to three-layer
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::06c2767e6c497216a0c7e45f7ee7ec7f
https://doi.org/10.1039/c8cy02545b
https://doi.org/10.1039/c8cy02545b