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pro vyhledávání: '"Ville Korpelin"'
A computational study for the competitive conversion of glycerol to 1,2-propanediol and 1,3-propanediol is presented, considering a two-step sequence of dehydration followed by hydrogenation. The elementary steps for dehydration, i.e., breaking of C
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9d5d6a888c64a08b70125cb2081bc44b
http://urn.fi/URN:NBN:fi:jyu-202304252682
http://urn.fi/URN:NBN:fi:jyu-202304252682
A computational study for the competitive conversion of glycerol to 1,2-propanediol and 1,3-propanediol is presented, considering a two-step sequence of dehydration followed by hydrogenation. The elementary steps for dehydration, i.e., breaking of C
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::85cec698bfdb0547d455b4e186ac9939
https://doi.org/10.26434/chemrxiv-2022-m72zk
https://doi.org/10.26434/chemrxiv-2022-m72zk
Autor:
Ville Korpelin, Toni Kiljunen, Marko M. Melander, Miguel A. Caro, Henrik H. Kristoffersen, Nisha Mammen, Vesa Apaja, Karoliina Honkala
Publikováno v:
Korpelin, V, Kiljunen, T, Melander, M M, Caro, M A, Kristoffersen, H H, Mammen, N, Apaja, V & Honkala, K 2022, ' Addressing Dynamics at Catalytic Heterogeneous Interfaces with DFT-MD : Anomalous Temperature Distributions from Commonly Used Thermostats ', Journal of Physical Chemistry Letters, vol. 13, no. 11, pp. 2644-2652 . https://doi.org/10.1021/acs.jpclett.2c00230
Density functional theory-based molecular dynamics (DFT-MD) has been widely used for studying the chemistry of heterogeneous interfacial systems under operational conditions. We report frequently overlooked errors in thermostated or constant-temperat
Publikováno v:
SSRN Electronic Journal.
Oxide reducibility is a central concept quantifying the role of the support in catalysis. While reducible oxides are often considered catalytically active, irreducible oxides are seen as inert supports. Enhancing the reducibility of irreducible oxide
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9e97095a1b894364f2f3514f9664477f
https://doi.org/10.26434/chemrxiv-2021-601d3
https://doi.org/10.26434/chemrxiv-2021-601d3
Water dissociation is an important reaction involved in many industrial processes and a good model reaction for probing the activity of catalytic sites. In this computational study, the dissociation of water at interfacial sites of globally optimized
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::59138edb936e61ebd60568ece9814259
http://urn.fi/URN:NBN:fi:jyu-202003042276
http://urn.fi/URN:NBN:fi:jyu-202003042276