Matches in SemOpenAlex for { <https://semopenalex.org/work/W3199450831> ?p ?o ?g. }
- W3199450831 endingPage "9421" @default.
- W3199450831 startingPage "9413" @default.
- W3199450831 abstract "The in situ formation and removal of coke is a critical problem in heterogeneous catalysis, but its mechanism is not well understood. This work investigates the mechanism of carbon deposition and hydrogenation on an Fe cluster under high-temperature conditions with the density functional tight-binding (DFTB) based nanoreactor molecular dynamics (NMD) method. Our study shows that successive formation of carbon chains, rings, and fused rings occurred during the carbon deposition on Fe clusters. Hydrogenation of activated carbon happens through direct C–H coupling, while the hydrogenation of graphitic carbon involves hydrogenation of the edge carbon, ring-opening reaction, and dealkylation reaction. The main function of the Fe catalyst is to provide the active sites for H2 dissociation and dissociated H spillover, while its activity toward C–C bond breaking is limited. These results highlight the role of the DFTB-NMD method as an effective tool to investigate reaction mechanisms under operating conditions in heterogeneous catalysis." @default.
- W3199450831 created "2021-09-27" @default.
- W3199450831 creator A5003891688 @default.
- W3199450831 creator A5022298216 @default.
- W3199450831 creator A5047313833 @default.
- W3199450831 creator A5069683521 @default.
- W3199450831 creator A5080670426 @default.
- W3199450831 creator A5086238816 @default.
- W3199450831 date "2021-09-23" @default.
- W3199450831 modified "2023-10-14" @default.
- W3199450831 title "Insights into Coke Formation and Removal under Operating Conditions with a Quantum Nanoreactor Approach" @default.
- W3199450831 cites W1983116048 @default.
- W3199450831 cites W1986269719 @default.
- W3199450831 cites W1986328904 @default.
- W3199450831 cites W1986594156 @default.
- W3199450831 cites W1986600874 @default.
- W3199450831 cites W1993094645 @default.
- W3199450831 cites W1997532287 @default.
- W3199450831 cites W2003638037 @default.
- W3199450831 cites W2003949305 @default.
- W3199450831 cites W2007844761 @default.
- W3199450831 cites W2011566975 @default.
- W3199450831 cites W2017861765 @default.
- W3199450831 cites W2021178489 @default.
- W3199450831 cites W2022696619 @default.
- W3199450831 cites W2024134455 @default.
- W3199450831 cites W2025365153 @default.
- W3199450831 cites W2027818273 @default.
- W3199450831 cites W2035839127 @default.
- W3199450831 cites W2042744958 @default.
- W3199450831 cites W2054900848 @default.
- W3199450831 cites W2056013103 @default.
- W3199450831 cites W2058215703 @default.
- W3199450831 cites W2059616232 @default.
- W3199450831 cites W2060526630 @default.
- W3199450831 cites W2061089447 @default.
- W3199450831 cites W2083583254 @default.
- W3199450831 cites W2093506053 @default.
- W3199450831 cites W2093771834 @default.
- W3199450831 cites W2094516606 @default.
- W3199450831 cites W2103741513 @default.
- W3199450831 cites W2124810375 @default.
- W3199450831 cites W2149655632 @default.
- W3199450831 cites W2283603518 @default.
- W3199450831 cites W2314273677 @default.
- W3199450831 cites W2324120811 @default.
- W3199450831 cites W2508942990 @default.
- W3199450831 cites W2599307444 @default.
- W3199450831 cites W2602212325 @default.
- W3199450831 cites W2603976675 @default.
- W3199450831 cites W2626360167 @default.
- W3199450831 cites W2890801368 @default.
- W3199450831 cites W2901334066 @default.
- W3199450831 cites W2939886289 @default.
- W3199450831 cites W2947788635 @default.
- W3199450831 cites W2954875094 @default.
- W3199450831 cites W2961133617 @default.
- W3199450831 cites W2990510012 @default.
- W3199450831 cites W3003147780 @default.
- W3199450831 cites W3011478633 @default.
- W3199450831 cites W3080636124 @default.
- W3199450831 cites W3082391312 @default.
- W3199450831 cites W3127447167 @default.
- W3199450831 cites W3171566470 @default.
- W3199450831 doi "https://doi.org/10.1021/acs.jpclett.1c02892" @default.
- W3199450831 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/34553945" @default.
- W3199450831 hasPublicationYear "2021" @default.
- W3199450831 type Work @default.
- W3199450831 sameAs 3199450831 @default.
- W3199450831 citedByCount "4" @default.
- W3199450831 countsByYear W31994508312022 @default.
- W3199450831 countsByYear W31994508312023 @default.
- W3199450831 crossrefType "journal-article" @default.
- W3199450831 hasAuthorship W3199450831A5003891688 @default.
- W3199450831 hasAuthorship W3199450831A5022298216 @default.
- W3199450831 hasAuthorship W3199450831A5047313833 @default.
- W3199450831 hasAuthorship W3199450831A5069683521 @default.
- W3199450831 hasAuthorship W3199450831A5080670426 @default.
- W3199450831 hasAuthorship W3199450831A5086238816 @default.
- W3199450831 hasConcept C102931765 @default.
- W3199450831 hasConcept C104779481 @default.
- W3199450831 hasConcept C127413603 @default.
- W3199450831 hasConcept C140205800 @default.
- W3199450831 hasConcept C147597530 @default.
- W3199450831 hasConcept C152365726 @default.
- W3199450831 hasConcept C159467904 @default.
- W3199450831 hasConcept C159985019 @default.
- W3199450831 hasConcept C161790260 @default.
- W3199450831 hasConcept C178790620 @default.
- W3199450831 hasConcept C185592680 @default.
- W3199450831 hasConcept C190818770 @default.
- W3199450831 hasConcept C192562407 @default.
- W3199450831 hasConcept C42360764 @default.
- W3199450831 hasConcept C65024703 @default.
- W3199450831 hasConcept C75473681 @default.
- W3199450831 hasConceptScore W3199450831C102931765 @default.
- W3199450831 hasConceptScore W3199450831C104779481 @default.
- W3199450831 hasConceptScore W3199450831C127413603 @default.