Zobrazeno 1 - 10
of 27
pro vyhledávání: '"Bjarne Kreitz"'
Autor:
Bjarne Kreitz, Khachik Sargsyan, Katrín Blöndal, Emily J. Mazeau, Richard H. West, Gregor D. Wehinger, Thomas Turek, C. Franklin Goldsmith
Publikováno v:
JACS Au, Vol 1, Iss 10, Pp 1656-1673 (2021)
Externí odkaz:
https://doaj.org/article/a3c3cada500e41d7a777f823316a5322
Publikováno v:
Catalysts, Vol 12, Iss 3, p 349 (2022)
The Temkin reactor can be applied for industrial relevant catalyst testing with unmodified catalyst particles. It was assumed in the literature that this reactor behaves as a cascade of continuously stirred tank reactors (CSTR). However, this assumpt
Externí odkaz:
https://doaj.org/article/6ed2eb224ceb44acbc864d555b85d57d
Publikováno v:
Catalysts, Vol 10, Iss 12, p 1410 (2020)
A catalyst production method that enables the independent tailoring of the structural properties of the catalyst, such as pore size, metal particle size, metal loading or surface area, allows to increase the efficiency of a catalytic process. Such ta
Externí odkaz:
https://doaj.org/article/01c74df865ac4f69b4a67ae2bd15aeed
Publikováno v:
Industrial & Engineering Chemistry Research. 61:10790-10803
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c9a8dec1d54fa0c2b6b6c4d5a397f4af
https://doi.org/10.1021/acs.iecr.2c01459
https://doi.org/10.1021/acs.iecr.2c01459
Autor:
Bjarne Kreitz, Patrick Lott, Andrew J. Medford, Felix Studt, Olaf Deutschmann, C. Franklin Goldsmith
The study presents an ab-initio based framework for the automated construction of microkinetic mechanisms considering correlated uncertainties in all energetic parameters and estimation routines. Two thousand unique microkinetic models were generated
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::6d430f00252e0ecf5eb895970a099cbe
https://doi.org/10.26434/chemrxiv-2023-hnb4l
https://doi.org/10.26434/chemrxiv-2023-hnb4l
Publikováno v:
Nachrichten aus der Chemie. 70:56-64
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::0502150f56c1fb2aacd5e2b559b67097
https://doi.org/10.1002/nadc.20224124649
https://doi.org/10.1002/nadc.20224124649
Enthalpies of formation of adsorbates are crucial parameters in the microkinetic modeling of heterogeneously catalyzed reactions, since they quantify the stability of intermediates on the catalyst surface. This quantity is often computed using densit
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::00f944d8bc540c9be3d236210ae5ed25
https://doi.org/10.26434/chemrxiv-2023-kfwd0
https://doi.org/10.26434/chemrxiv-2023-kfwd0
Autor:
C. Franklin Goldsmith, Emily Mazeau, Thomas Turek, Gregor D. Wehinger, Richard H. West, Bjarne Kreitz, Katrin Blondal, Khachik Sargsyan
Publikováno v:
JACS Au, Vol 1, Iss 10, Pp 1656-1673 (2021)
Automatic mechanism generation is used to determine mechanisms for the CO2 hydrogenation on Ni(111) in a two-stage process while considering the correlated uncertainty in DFT-based energetic parameters systematically. In a coarse stage, all the possi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::11c7fb64f2527ee6d05995b2a31a183f
https://doi.org/10.1021/jacsau.1c00276
https://doi.org/10.1021/jacsau.1c00276
Publikováno v:
ChemCatChem. 14
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::8ef93c9d4c62627de2432906bb8f7309
https://doi.org/10.1002/cctc.202200570
https://doi.org/10.1002/cctc.202200570
Autor:
Bjarne Kreitz, Patrick Lott, Jongyoon Bae, Katrín Blöndal, Sofia Angeli, Zachary W. Ulissi, Felix Studt, C. Franklin Goldsmith, Olaf Deutschmann
Emissions from vehicles contain a variety of pollutants that must be either oxidized or reduced efficiently in the catalytic converter. Improvements to the catalyst require knowledge of the microkinetics, but the complexity of the exhaust gas mixture
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e623d97a0e8513742b4a7d26044b1dc1
https://doi.org/10.26434/chemrxiv-2022-r5wn0-v2
https://doi.org/10.26434/chemrxiv-2022-r5wn0-v2