Matches in SemOpenAlex for { <https://semopenalex.org/work/W4386741790> ?p ?o ?g. }
Showing items 1 to 79 of
79
with 100 items per page.
- W4386741790 abstract "New features have been added to the open-source Reaction Mechanism Generator (RMG) that enhance its ability to handle multidentate adsorbates. New reaction families and improved thermophysical estimation routines have been added, based upon ab-initio data from 26 reactions involving CxOyHz bidentate adsorbates with two heavy atoms on Pt(111). Non-oxidative dehydrogenation of ethane over Pt(111) is used as a case study to demonstrate the effectiveness of these new features. RMG not only discovered the pathways from prior literature, but it also uncovered new elementary steps involving abstraction reactions. Various mono- and bimetallic catalysts for this process were screened using linear scaling relations within RMG, where a unique mechanism is generated for each catalyst. These results are consistent with prior literature trends, but they add additional insight into the rate determining steps across the periodic table. With these additions, RMG can now explore more intricate reaction mechanisms of heterogeneously catalyzed processes for the conversion of larger molecules, which will be particularly important in fuel synthesis." @default.
- W4386741790 created "2023-09-15" @default.
- W4386741790 creator A5000262655 @default.
- W4386741790 creator A5004592305 @default.
- W4386741790 creator A5015623304 @default.
- W4386741790 creator A5045093343 @default.
- W4386741790 creator A5092871320 @default.
- W4386741790 date "2023-09-14" @default.
- W4386741790 modified "2023-09-26" @default.
- W4386741790 title "Automatic Mechanism Generation Involving Kinetics of Surface Reactions with Bidentate Adsorbates" @default.
- W4386741790 doi "https://doi.org/10.26434/chemrxiv-2023-vsmbm" @default.
- W4386741790 hasPublicationYear "2023" @default.
- W4386741790 type Work @default.
- W4386741790 citedByCount "0" @default.
- W4386741790 crossrefType "posted-content" @default.
- W4386741790 hasAuthorship W4386741790A5000262655 @default.
- W4386741790 hasAuthorship W4386741790A5004592305 @default.
- W4386741790 hasAuthorship W4386741790A5015623304 @default.
- W4386741790 hasAuthorship W4386741790A5045093343 @default.
- W4386741790 hasAuthorship W4386741790A5092871320 @default.
- W4386741790 hasBestOaLocation W43867417901 @default.
- W4386741790 hasConcept C119889771 @default.
- W4386741790 hasConcept C121332964 @default.
- W4386741790 hasConcept C147597530 @default.
- W4386741790 hasConcept C147789679 @default.
- W4386741790 hasConcept C148898269 @default.
- W4386741790 hasConcept C159467904 @default.
- W4386741790 hasConcept C161790260 @default.
- W4386741790 hasConcept C178516000 @default.
- W4386741790 hasConcept C178790620 @default.
- W4386741790 hasConcept C185592680 @default.
- W4386741790 hasConcept C2524010 @default.
- W4386741790 hasConcept C2781442258 @default.
- W4386741790 hasConcept C33923547 @default.
- W4386741790 hasConcept C43411465 @default.
- W4386741790 hasConcept C544153396 @default.
- W4386741790 hasConcept C62520636 @default.
- W4386741790 hasConcept C65024703 @default.
- W4386741790 hasConcept C8265204 @default.
- W4386741790 hasConcept C89611455 @default.
- W4386741790 hasConcept C99844830 @default.
- W4386741790 hasConceptScore W4386741790C119889771 @default.
- W4386741790 hasConceptScore W4386741790C121332964 @default.
- W4386741790 hasConceptScore W4386741790C147597530 @default.
- W4386741790 hasConceptScore W4386741790C147789679 @default.
- W4386741790 hasConceptScore W4386741790C148898269 @default.
- W4386741790 hasConceptScore W4386741790C159467904 @default.
- W4386741790 hasConceptScore W4386741790C161790260 @default.
- W4386741790 hasConceptScore W4386741790C178516000 @default.
- W4386741790 hasConceptScore W4386741790C178790620 @default.
- W4386741790 hasConceptScore W4386741790C185592680 @default.
- W4386741790 hasConceptScore W4386741790C2524010 @default.
- W4386741790 hasConceptScore W4386741790C2781442258 @default.
- W4386741790 hasConceptScore W4386741790C33923547 @default.
- W4386741790 hasConceptScore W4386741790C43411465 @default.
- W4386741790 hasConceptScore W4386741790C544153396 @default.
- W4386741790 hasConceptScore W4386741790C62520636 @default.
- W4386741790 hasConceptScore W4386741790C65024703 @default.
- W4386741790 hasConceptScore W4386741790C8265204 @default.
- W4386741790 hasConceptScore W4386741790C89611455 @default.
- W4386741790 hasConceptScore W4386741790C99844830 @default.
- W4386741790 hasFunder F4320306084 @default.
- W4386741790 hasFunder F4320308269 @default.
- W4386741790 hasLocation W43867417901 @default.
- W4386741790 hasOpenAccess W4386741790 @default.
- W4386741790 hasPrimaryLocation W43867417901 @default.
- W4386741790 hasRelatedWork W1491461460 @default.
- W4386741790 hasRelatedWork W163784039 @default.
- W4386741790 hasRelatedWork W1992149262 @default.
- W4386741790 hasRelatedWork W2039684613 @default.
- W4386741790 hasRelatedWork W2049028235 @default.
- W4386741790 hasRelatedWork W2050321200 @default.
- W4386741790 hasRelatedWork W2053248562 @default.
- W4386741790 hasRelatedWork W3190979287 @default.
- W4386741790 hasRelatedWork W4283755307 @default.
- W4386741790 hasRelatedWork W4313321004 @default.
- W4386741790 isParatext "false" @default.
- W4386741790 isRetracted "false" @default.
- W4386741790 workType "article" @default.