Zobrazeno 1 - 10
of 550
pro vyhledávání: '"Karsten, Reuter"'
Autor:
Tobias Weiss, Aleksandr Baklanov, Georg S. Michelitsch, Karsten Reuter, Martin Schwarz, Manuela Garnica, Willi Auwärter
Publikováno v:
Advanced Materials Interfaces, Vol 11, Iss 4, Pp n/a-n/a (2024)
Abstract The interaction of borazine with metal supports and the concomitant surface chemistry play important roles in the synthesis of hexagonal boron nitride and the assembly of BN‐doped carbon nanostructures, thus making adsorbed borazine an int
Externí odkaz:
https://doaj.org/article/2004ff0e66124114843f8e948dbc853e
Publikováno v:
npj Computational Materials, Vol 9, Iss 1, Pp 1-8 (2023)
Abstract The adsorption energies of molecular adsorbates on catalyst surfaces are key descriptors in computational catalysis research. For the relatively large reaction intermediates frequently encountered, e.g., in syngas conversion, a multitude of
Externí odkaz:
https://doaj.org/article/9f084306f16c4a529078f1efb6724486
Autor:
Pierre Kube, Jinhu Dong, Nuria Sánchez Bastardo, Holger Ruland, Robert Schlögl, Johannes T. Margraf, Karsten Reuter, Annette Trunschke
Publikováno v:
Nature Communications, Vol 13, Iss 1, Pp 1-8 (2022)
Propylene and propylene oxide are formed over boron nitride or SiO2 in the gas phase without yielding large amounts of CO2. Conversion at non-specific interfaces can thus be a successful strategy for the synthesis of oxidation-sensitive products.
Externí odkaz:
https://doaj.org/article/9ae5d4f3bb9b444da9db6e2c1469b8a1
Publikováno v:
JACS Au, Vol 2, Iss 3, Pp 613-622 (2022)
Externí odkaz:
https://doaj.org/article/59f01cc739744b9982cf5546833a0a66
Autor:
Hao Gao, Valentina Belova, Francesco La Porta, Juan Santiago Cingolani, Mie Andersen, Mehdi Saedi, Oleg V. Konovalov, Maciej Jankowski, Hendrik H. Heenen, Irene M. N. Groot, Gilles Renaud, Karsten Reuter
Publikováno v:
Advanced Science, Vol 9, Iss 36, Pp n/a-n/a (2022)
Abstract Liquid metal catalysts have recently attracted attention for synthesizing high‐quality 2D materials facilitated via the catalysts’ perfectly smooth surface. However, the microscopic catalytic processes occurring at the surface are still
Externí odkaz:
https://doaj.org/article/f35ba8827fae4bcd95ef33e8de95fac3
Publikováno v:
Nature Communications, Vol 12, Iss 1, Pp 1-11 (2021)
Existing methods for organic semiconductor computational screening are limited by the computational demand of the process, leading to the identification of non-optimal material candidates. Here, the authors report machine learning method to guide the
Externí odkaz:
https://doaj.org/article/17214865234d479bbb2f2a156defa811
Autor:
Johannes T. Margraf, Karsten Reuter
Publikováno v:
Nature Communications, Vol 12, Iss 1, Pp 1-7 (2021)
Semilocal density functionals, while computationally efficient, do not account for non-local correlation. Here, the authors propose a machine-learning approach to DFT that leads to non-local and transferable functionals applicable to non-covalent, io
Externí odkaz:
https://doaj.org/article/abc59ecbfc9544beb4d600f57d73e09e
Publikováno v:
Nature Communications, Vol 11, Iss 1, Pp 1-11 (2020)
Application of machine-learning approaches to exploring chemical reaction networks is challenging due to need of including open-shell reaction intermediates. Here the authors introduce a density functional theory database of closed and open-shell mol
Externí odkaz:
https://doaj.org/article/61fa2a4df63746c2accee2753ea074c2
Autor:
Thomas Mairegger, Haobo Li, Christoph Grießer, Daniel Winkler, Jakob Filser, Nicolas G. Hörmann, Karsten Reuter, Julia Kunze-Liebhäuser
Publikováno v:
ACS Catalysis
Transition metal carbides, especially Mo2C, are praised to be efficient electrocatalysts to reduce CO2 to valuable hydrocarbons. However, on Mo2C in an aqueous electrolyte, exclusively the competing hydrogen evolution reaction takes place, and this d
Publikováno v:
Nanomaterials, Vol 12, Iss 17, p 2912 (2022)
While great effort has been focused on bulk material design for high-performance All Solid-State Batteries (ASSBs), solid-solid interfaces, which typically extend over a nanometer regime, have been identified to severely impact cell performance. Majo
Externí odkaz:
https://doaj.org/article/9cea9df7d73b4be0be92e61744848254