Matches in SemOpenAlex for { <https://semopenalex.org/work/W4380147683> ?p ?o ?g. }
- W4380147683 endingPage "157721" @default.
- W4380147683 startingPage "157721" @default.
- W4380147683 abstract "Molybdenum disulphide (MoS2) has attracted much attention as a promising non-precious metal catalyst for CO2 hydrogenation to energy-rich commodities. However, the exact reaction mechanism and active site on the MoS2 catalyst are still a matter of debate. Using density functional theory (DFT) calculations and microkinetic modeling, we study the competitive pathways leading to the formation of CO, methane and methanol at the S edge site in MoS2 catalyst, and the results are compared to those on the Mo edge and MoS2(001) in our previous work. It is found that CO is exclusively produced through redox mechanism on the S edge at 580-780 K, 1bar and H2/CO2 ratio of 1, with the rate determining step of C-O bond scission in CO2. The rate of CO formation follows the order of Mo edge > S edge > MoS2(001), suggesting the Mo edge as the likely active site on the MoS2 catalyst. This work offers a mechanistic understanding toward CO2 hydrogenation on the MoS2 catalyst at the atomic level, and the insights gained can be used to design improved catalysts for the CO2 and CO hydrogenation and other important reactions of technological interest." @default.
- W4380147683 created "2023-06-11" @default.
- W4380147683 creator A5024156477 @default.
- W4380147683 creator A5032417544 @default.
- W4380147683 creator A5035180123 @default.
- W4380147683 date "2023-10-01" @default.
- W4380147683 modified "2023-09-26" @default.
- W4380147683 title "First-principles and microkinetic simulation studies of CO2 hydrogenation mechanism and active site on MoS2 catalyst" @default.
- W4380147683 cites W1963688192 @default.
- W4380147683 cites W1970127494 @default.
- W4380147683 cites W1975197646 @default.
- W4380147683 cites W1981368803 @default.
- W4380147683 cites W1993666149 @default.
- W4380147683 cites W2004800834 @default.
- W4380147683 cites W2011377242 @default.
- W4380147683 cites W2012647111 @default.
- W4380147683 cites W2021561288 @default.
- W4380147683 cites W2023253888 @default.
- W4380147683 cites W2031430816 @default.
- W4380147683 cites W2036113194 @default.
- W4380147683 cites W2046023269 @default.
- W4380147683 cites W2048175937 @default.
- W4380147683 cites W2075986925 @default.
- W4380147683 cites W2081336465 @default.
- W4380147683 cites W2083222334 @default.
- W4380147683 cites W2134432828 @default.
- W4380147683 cites W2160991776 @default.
- W4380147683 cites W2319195884 @default.
- W4380147683 cites W2322232911 @default.
- W4380147683 cites W2326772021 @default.
- W4380147683 cites W2560638817 @default.
- W4380147683 cites W2600566292 @default.
- W4380147683 cites W2621982058 @default.
- W4380147683 cites W2625208165 @default.
- W4380147683 cites W2789772982 @default.
- W4380147683 cites W2904421460 @default.
- W4380147683 cites W2974612634 @default.
- W4380147683 cites W3034412283 @default.
- W4380147683 cites W3106042047 @default.
- W4380147683 cites W3135002273 @default.
- W4380147683 cites W3139004589 @default.
- W4380147683 cites W3158834423 @default.
- W4380147683 cites W4229459159 @default.
- W4380147683 doi "https://doi.org/10.1016/j.apsusc.2023.157721" @default.
- W4380147683 hasPublicationYear "2023" @default.
- W4380147683 type Work @default.
- W4380147683 citedByCount "1" @default.
- W4380147683 countsByYear W43801476832023 @default.
- W4380147683 crossrefType "journal-article" @default.
- W4380147683 hasAuthorship W4380147683A5024156477 @default.
- W4380147683 hasAuthorship W4380147683A5032417544 @default.
- W4380147683 hasAuthorship W4380147683A5035180123 @default.
- W4380147683 hasConcept C127413603 @default.
- W4380147683 hasConcept C147597530 @default.
- W4380147683 hasConcept C152365726 @default.
- W4380147683 hasConcept C159467904 @default.
- W4380147683 hasConcept C161790260 @default.
- W4380147683 hasConcept C178790620 @default.
- W4380147683 hasConcept C179104552 @default.
- W4380147683 hasConcept C185592680 @default.
- W4380147683 hasConcept C192562407 @default.
- W4380147683 hasConcept C2779607525 @default.
- W4380147683 hasConcept C41183919 @default.
- W4380147683 hasConcept C42360764 @default.
- W4380147683 hasConcept C516920438 @default.
- W4380147683 hasConcept C549387045 @default.
- W4380147683 hasConcept C65024703 @default.
- W4380147683 hasConcept C75473681 @default.
- W4380147683 hasConceptScore W4380147683C127413603 @default.
- W4380147683 hasConceptScore W4380147683C147597530 @default.
- W4380147683 hasConceptScore W4380147683C152365726 @default.
- W4380147683 hasConceptScore W4380147683C159467904 @default.
- W4380147683 hasConceptScore W4380147683C161790260 @default.
- W4380147683 hasConceptScore W4380147683C178790620 @default.
- W4380147683 hasConceptScore W4380147683C179104552 @default.
- W4380147683 hasConceptScore W4380147683C185592680 @default.
- W4380147683 hasConceptScore W4380147683C192562407 @default.
- W4380147683 hasConceptScore W4380147683C2779607525 @default.
- W4380147683 hasConceptScore W4380147683C41183919 @default.
- W4380147683 hasConceptScore W4380147683C42360764 @default.
- W4380147683 hasConceptScore W4380147683C516920438 @default.
- W4380147683 hasConceptScore W4380147683C549387045 @default.
- W4380147683 hasConceptScore W4380147683C65024703 @default.
- W4380147683 hasConceptScore W4380147683C75473681 @default.
- W4380147683 hasLocation W43801476831 @default.
- W4380147683 hasOpenAccess W4380147683 @default.
- W4380147683 hasPrimaryLocation W43801476831 @default.
- W4380147683 hasRelatedWork W1502972420 @default.
- W4380147683 hasRelatedWork W2012474307 @default.
- W4380147683 hasRelatedWork W2018523801 @default.
- W4380147683 hasRelatedWork W2022584639 @default.
- W4380147683 hasRelatedWork W2159246490 @default.
- W4380147683 hasRelatedWork W2385910241 @default.
- W4380147683 hasRelatedWork W2390760558 @default.
- W4380147683 hasRelatedWork W2949144521 @default.
- W4380147683 hasRelatedWork W2979617572 @default.
- W4380147683 hasRelatedWork W2478788185 @default.
- W4380147683 hasVolume "635" @default.