FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W4200186704> ?p ?o ?g. }

• W4200186704 endingPage "10656" @default.
• W4200186704 startingPage "10649" @default.
• W4200186704 abstract "In numerous studies, the application of the molecular dynamics scheme based on the reactive force field (ReaxFF) method has been proven effective in modeling the catalytic behavior of metal-organic compounds. Recently, this method has been successfully applied for MxOy (M = Cu, Fe, Mn, Ni) transition-metal oxides. Yet, bimetallic metal oxides of the type MnMOx (M = Cu, Fe, Ni) were also present in the experimental system but could not be modeled since not all of the force field parameters were available at the time. To bridge this gap, the force field for modeling bimetallic metal oxides had to be developed. Here, we establish the needed force field parameter sets (namely, Cu/Mn/O, Fe/Mn/O, and Ni/Mn/O) and apply them to the problem of toluene adsorption on bimetallic oxide catalyst surfaces to verify their validity. Each training set consisted of at least 10 crystal structures containing at least Cu-Mn-O, Fe-Mn-O, or Ni-Mn-O atoms in contact obtained from the available structure databases. The parameter training has been done using the in-home-compiled version of the ReaxFF code. After training the force fields for geometry reproduction, the parameters were refined using the optimization by atom charges, comparing the ReaxFF values to those obtained for the respective structures using periodic crystal density functional theory (DFT) codes. The as-developed force fields were then applied to the process of toluene adsorption/degradation on MnMOx catalysts. Results obtained show agreement with previous experimental expectations, although some remarks are given since the initially presumed crystal structure of bimetallic oxide Mn1-xMxOy crystallites may still have an impact on theoretical predictions. The presented are, to the best of the authors' knowledge, the first applications of the ReaxFF approach to the Mn-(Cu|Fe|Ni)-O-C-H interaction." @default.
• W4200186704 created "2021-12-31" @default.
• W4200186704 creator A5001323801 @default.
• W4200186704 creator A5010733107 @default.
• W4200186704 creator A5060299382 @default.
• W4200186704 date "2021-12-09" @default.
• W4200186704 modified "2023-09-27" @default.
• W4200186704 title "ReaxFF Force Field Development and Application for Toluene Adsorption on MnMOx (M = Cu, Fe, Ni) Catalysts" @default.
• W4200186704 cites W1977096897 @default.
• W4200186704 cites W1978420893 @default.
• W4200186704 cites W1979680610 @default.
• W4200186704 cites W1992985800 @default.
• W4200186704 cites W2000195080 @default.
• W4200186704 cites W2016601033 @default.
• W4200186704 cites W2034740966 @default.
• W4200186704 cites W2051427315 @default.
• W4200186704 cites W2068590210 @default.
• W4200186704 cites W2068972463 @default.
• W4200186704 cites W2068994203 @default.
• W4200186704 cites W2071361542 @default.
• W4200186704 cites W2071955309 @default.
• W4200186704 cites W2078260937 @default.
• W4200186704 cites W2155155530 @default.
• W4200186704 cites W2156225033 @default.
• W4200186704 cites W2170006871 @default.
• W4200186704 cites W2170214641 @default.
• W4200186704 cites W2312446066 @default.
• W4200186704 cites W2333787883 @default.
• W4200186704 cites W2335648605 @default.
• W4200186704 cites W2765472800 @default.
• W4200186704 cites W2903116920 @default.
• W4200186704 cites W2984866711 @default.
• W4200186704 cites W2996734017 @default.
• W4200186704 cites W3089640198 @default.
• W4200186704 cites W3155612668 @default.
• W4200186704 cites W2767138740 @default.
• W4200186704 doi "https://doi.org/10.1021/acs.jpca.1c06939" @default.
• W4200186704 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/34883013" @default.
• W4200186704 hasPublicationYear "2021" @default.
• W4200186704 type Work @default.
• W4200186704 citedByCount "0" @default.
• W4200186704 crossrefType "journal-article" @default.
• W4200186704 hasAuthorship W4200186704A5001323801 @default.
• W4200186704 hasAuthorship W4200186704A5010733107 @default.
• W4200186704 hasAuthorship W4200186704A5060299382 @default.
• W4200186704 hasBestOaLocation W42001867042 @default.
• W4200186704 hasConcept C106773901 @default.
• W4200186704 hasConcept C10803110 @default.
• W4200186704 hasConcept C147597530 @default.
• W4200186704 hasConcept C147789679 @default.
• W4200186704 hasConcept C150394285 @default.
• W4200186704 hasConcept C152365726 @default.
• W4200186704 hasConcept C154945302 @default.
• W4200186704 hasConcept C161790260 @default.
• W4200186704 hasConcept C178790620 @default.
• W4200186704 hasConcept C185592680 @default.
• W4200186704 hasConcept C2776372370 @default.
• W4200186704 hasConcept C2776653683 @default.
• W4200186704 hasConcept C2778142098 @default.
• W4200186704 hasConcept C2779851234 @default.
• W4200186704 hasConcept C41008148 @default.
• W4200186704 hasConcept C43411465 @default.
• W4200186704 hasConcept C544153396 @default.
• W4200186704 hasConcept C59593255 @default.
• W4200186704 hasConceptScore W4200186704C106773901 @default.
• W4200186704 hasConceptScore W4200186704C10803110 @default.
• W4200186704 hasConceptScore W4200186704C147597530 @default.
• W4200186704 hasConceptScore W4200186704C147789679 @default.
• W4200186704 hasConceptScore W4200186704C150394285 @default.
• W4200186704 hasConceptScore W4200186704C152365726 @default.
• W4200186704 hasConceptScore W4200186704C154945302 @default.
• W4200186704 hasConceptScore W4200186704C161790260 @default.
• W4200186704 hasConceptScore W4200186704C178790620 @default.
• W4200186704 hasConceptScore W4200186704C185592680 @default.
• W4200186704 hasConceptScore W4200186704C2776372370 @default.
• W4200186704 hasConceptScore W4200186704C2776653683 @default.
• W4200186704 hasConceptScore W4200186704C2778142098 @default.
• W4200186704 hasConceptScore W4200186704C2779851234 @default.
• W4200186704 hasConceptScore W4200186704C41008148 @default.
• W4200186704 hasConceptScore W4200186704C43411465 @default.
• W4200186704 hasConceptScore W4200186704C544153396 @default.
• W4200186704 hasConceptScore W4200186704C59593255 @default.
• W4200186704 hasFunder F4320322674 @default.
• W4200186704 hasIssue "50" @default.
• W4200186704 hasLocation W42001867041 @default.
• W4200186704 hasLocation W42001867042 @default.
• W4200186704 hasLocation W42001867043 @default.
• W4200186704 hasOpenAccess W4200186704 @default.
• W4200186704 hasPrimaryLocation W42001867041 @default.
• W4200186704 hasRelatedWork W1989042586 @default.
• W4200186704 hasRelatedWork W2026868956 @default.
• W4200186704 hasRelatedWork W2053604067 @default.
• W4200186704 hasRelatedWork W2223508224 @default.
• W4200186704 hasRelatedWork W2352206413 @default.
• W4200186704 hasRelatedWork W2396083047 @default.
• W4200186704 hasRelatedWork W2442360038 @default.
• W4200186704 hasRelatedWork W2785073016 @default.
• W4200186704 hasRelatedWork W3014781859 @default.

• next