FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2334692208> ?p ?o ?g. }

• W2334692208 endingPage "1011" @default.
• W2334692208 startingPage "1002" @default.
• W2334692208 abstract "The adsorption of the benzene-thiol (C6H5SH) molecule on an Au(111) surface was investigated using the density functional theory method. Unlike prior studies that assume the dissociation of C6H5SH to C6H5S + H and the subsequent chemisorption of C6H5S/Au, the present computational work first clarifies the sites and energetics of both the nondissociative molecular adsorption and the dissociative adsorption and then charts the dissociative chemisorption pathways and transition states. The calculations took into account of the reaction steps in these processes, steps including S–H cleavage, C6H5S/Au formation, H/Au diffusion, and H2 desorption. The thoroughness of this approach yields the discovery of a molecular nondissociative chemisorption state with the S atom sitting on top of a gold atom. This state is stable at room temperature as its adsorption energy amounts to 0.28 eV. Its direct molecular dissociation to form C6H5S/Au and H/Au is barred by an activation barrier of 0.58 eV, and the dissociation is endothermic. However, the presence of neighboring H/Au can assist the dissociative reaction to form C6H5S/Au and gaseous H2 by lowering the dissociation activation barrier from 0.58 to 0.35 eV. More importantly, the dissociation changes from endothermic to exothermic, and it can proceed with mild heating. Finally, this work also gives adequate simulation results to interpret the surface configurations of the nondissociative molecular adsorption of C6H5SH/Au and dissociative adsorption C6H5S/Au, which were previously observed by STM experiments." @default.
• W2334692208 created "2016-06-24" @default.
• W2334692208 creator A5034317887 @default.
• W2334692208 creator A5037812252 @default.
• W2334692208 creator A5055758017 @default.
• W2334692208 creator A5058544003 @default.
• W2334692208 date "2011-12-22" @default.
• W2334692208 modified "2023-09-27" @default.
• W2334692208 title "From Nondissociative to Dissociative Adsorption of Benzene-thiol on Au(111): A Density Functional Theory Study" @default.
• W2334692208 cites W1945000669 @default.
• W2334692208 cites W1967261785 @default.
• W2334692208 cites W1970127494 @default.
• W2334692208 cites W1979544533 @default.
• W2334692208 cites W1982584850 @default.
• W2334692208 cites W1983077902 @default.
• W2334692208 cites W1986474343 @default.
• W2334692208 cites W1990280223 @default.
• W2334692208 cites W1992524043 @default.
• W2334692208 cites W1994248406 @default.
• W2334692208 cites W1997786108 @default.
• W2334692208 cites W2004057835 @default.
• W2334692208 cites W2004412281 @default.
• W2334692208 cites W2007395042 @default.
• W2334692208 cites W2007671899 @default.
• W2334692208 cites W2009386586 @default.
• W2334692208 cites W2015918634 @default.
• W2334692208 cites W2022150513 @default.
• W2334692208 cites W2026440318 @default.
• W2334692208 cites W2030976617 @default.
• W2334692208 cites W2040306273 @default.
• W2334692208 cites W2045126152 @default.
• W2334692208 cites W2047250890 @default.
• W2334692208 cites W2053110731 @default.
• W2334692208 cites W2057991014 @default.
• W2334692208 cites W2063905418 @default.
• W2334692208 cites W2071167932 @default.
• W2334692208 cites W2074483396 @default.
• W2334692208 cites W2079105963 @default.
• W2334692208 cites W2083222334 @default.
• W2334692208 cites W2084396182 @default.
• W2334692208 cites W2087698390 @default.
• W2334692208 cites W2105722596 @default.
• W2334692208 cites W2120469859 @default.
• W2334692208 cites W2122427541 @default.
• W2334692208 cites W2128900144 @default.
• W2334692208 cites W2160707406 @default.
• W2334692208 cites W2166806803 @default.
• W2334692208 cites W2230728100 @default.
• W2334692208 cites W2323083196 @default.
• W2334692208 cites W2334888171 @default.
• W2334692208 cites W2937140052 @default.
• W2334692208 doi "https://doi.org/10.1021/jp209706u" @default.
• W2334692208 hasPublicationYear "2011" @default.
• W2334692208 type Work @default.
• W2334692208 sameAs 2334692208 @default.
• W2334692208 citedByCount "14" @default.
• W2334692208 countsByYear W23346922082012 @default.
• W2334692208 countsByYear W23346922082013 @default.
• W2334692208 countsByYear W23346922082014 @default.
• W2334692208 countsByYear W23346922082018 @default.
• W2334692208 countsByYear W23346922082019 @default.
• W2334692208 countsByYear W23346922082023 @default.
• W2334692208 crossrefType "journal-article" @default.
• W2334692208 hasAuthorship W2334692208A5034317887 @default.
• W2334692208 hasAuthorship W2334692208A5037812252 @default.
• W2334692208 hasAuthorship W2334692208A5055758017 @default.
• W2334692208 hasAuthorship W2334692208A5058544003 @default.
• W2334692208 hasConcept C102931765 @default.
• W2334692208 hasConcept C147597530 @default.
• W2334692208 hasConcept C147789679 @default.
• W2334692208 hasConcept C150394285 @default.
• W2334692208 hasConcept C152365726 @default.
• W2334692208 hasConcept C159467904 @default.
• W2334692208 hasConcept C161790260 @default.
• W2334692208 hasConcept C162711632 @default.
• W2334692208 hasConcept C178790620 @default.
• W2334692208 hasConcept C185592680 @default.
• W2334692208 hasConcept C20976626 @default.
• W2334692208 hasConcept C32909587 @default.
• W2334692208 hasConcept C33790079 @default.
• W2334692208 hasConcept C45119746 @default.
• W2334692208 hasConcept C75473681 @default.
• W2334692208 hasConcept C89031862 @default.
• W2334692208 hasConceptScore W2334692208C102931765 @default.
• W2334692208 hasConceptScore W2334692208C147597530 @default.
• W2334692208 hasConceptScore W2334692208C147789679 @default.
• W2334692208 hasConceptScore W2334692208C150394285 @default.
• W2334692208 hasConceptScore W2334692208C152365726 @default.
• W2334692208 hasConceptScore W2334692208C159467904 @default.
• W2334692208 hasConceptScore W2334692208C161790260 @default.
• W2334692208 hasConceptScore W2334692208C162711632 @default.
• W2334692208 hasConceptScore W2334692208C178790620 @default.
• W2334692208 hasConceptScore W2334692208C185592680 @default.
• W2334692208 hasConceptScore W2334692208C20976626 @default.
• W2334692208 hasConceptScore W2334692208C32909587 @default.
• W2334692208 hasConceptScore W2334692208C33790079 @default.
• W2334692208 hasConceptScore W2334692208C45119746 @default.
• W2334692208 hasConceptScore W2334692208C75473681 @default.

• next