FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2068756551> ?p ?o ?g. }

• W2068756551 endingPage "2001" @default.
• W2068756551 startingPage "1992" @default.
• W2068756551 abstract "Practical copper (Cu)‐based catalysts for the water–gas shift (WGS) reaction was long believed to expose a large proportion of Cu(110) planes. In this work, as an important first step toward addressing sulfur poisoning of these catalysts, the detailed mechanism for the splitting of hydrogen sulfide (H 2 S) on the open Cu(110) facet has been investigated in the framework of periodic, self‐consistent density functional theory (DFT‐GGA). The microkinetic model based on the first‐principles calculations has also been developed to quantitatively evaluate the two considered decomposition routes for yielding surface atomic sulfur (S*): (1) H 2 S → H 2 S* → SH* → S* and (2) 2H 2 S → 2H 2 S* → 2SH* → S* + H 2 S* → S* + H 2 S. The first pathway proceeding through unimolecular SH* dissociation was identified to be feasible, whereas the second pathway involving bimolecular SH* disproportionation made no contribution to S* formation. The molecular adsorption of H 2 S is the slowest elementary step of its full decomposition, being related with the large entropy term of the gas‐phase reactant under realistic reaction conditions. A comparison of thermodynamic and kinetic reactivity between the substrate and the close‐packed Cu(111) surface further shows that a loosely packed facet can promote the S* formation from H 2 S on Cu, thus revealing that the reaction process is structure sensitive. The present DFT and microkinetic modeling results provide a reasonably complete picture for the chemistry of H 2 S on the Cu(110) surface, which is a necessary basis for the design of new sulfur‐tolerant WGS catalysts. © 2013 Wiley Periodicals, Inc." @default.
• W2068756551 created "2016-06-24" @default.
• W2068756551 creator A5059078136 @default.
• W2068756551 date "2013-03-05" @default.
• W2068756551 modified "2023-10-06" @default.
• W2068756551 title "H₂ S splitting on Cu(110): Insight from combined periodic density functional theory calculations and microkinetic simulation" @default.
• W2068756551 cites W1535813129 @default.
• W2068756551 cites W1681124270 @default.
• W2068756551 cites W1927360270 @default.
• W2068756551 cites W1968426044 @default.
• W2068756551 cites W1970127494 @default.
• W2068756551 cites W1970334998 @default.
• W2068756551 cites W1971076099 @default.
• W2068756551 cites W1978724280 @default.
• W2068756551 cites W1979544533 @default.
• W2068756551 cites W1981036458 @default.
• W2068756551 cites W1983516522 @default.
• W2068756551 cites W1989307278 @default.
• W2068756551 cites W1990247181 @default.
• W2068756551 cites W1993471880 @default.
• W2068756551 cites W2003512107 @default.
• W2068756551 cites W2005509692 @default.
• W2068756551 cites W2007395042 @default.
• W2068756551 cites W2009527764 @default.
• W2068756551 cites W2012942946 @default.
• W2068756551 cites W2013183108 @default.
• W2068756551 cites W2016136557 @default.
• W2068756551 cites W2019601782 @default.
• W2068756551 cites W2022298832 @default.
• W2068756551 cites W2033274893 @default.
• W2068756551 cites W2036113194 @default.
• W2068756551 cites W2041641577 @default.
• W2068756551 cites W2043219263 @default.
• W2068756551 cites W2045014375 @default.
• W2068756551 cites W2047528042 @default.
• W2068756551 cites W2048467332 @default.
• W2068756551 cites W2049079467 @default.
• W2068756551 cites W2050867846 @default.
• W2068756551 cites W2054023166 @default.
• W2068756551 cites W2055751018 @default.
• W2068756551 cites W2056413510 @default.
• W2068756551 cites W2058214407 @default.
• W2068756551 cites W2059334224 @default.
• W2068756551 cites W2061669804 @default.
• W2068756551 cites W2064807075 @default.
• W2068756551 cites W2066013929 @default.
• W2068756551 cites W2068128923 @default.
• W2068756551 cites W2069019799 @default.
• W2068756551 cites W2077581728 @default.
• W2068756551 cites W2079105963 @default.
• W2068756551 cites W2080014865 @default.
• W2068756551 cites W2080596441 @default.
• W2068756551 cites W2083222334 @default.
• W2068756551 cites W2083700484 @default.
• W2068756551 cites W2086787231 @default.
• W2068756551 cites W2087698390 @default.
• W2068756551 cites W2094809433 @default.
• W2068756551 cites W2098432400 @default.
• W2068756551 cites W2099671729 @default.
• W2068756551 cites W2100532966 @default.
• W2068756551 cites W2100892522 @default.
• W2068756551 cites W2122427541 @default.
• W2068756551 cites W2144274586 @default.
• W2068756551 cites W2145750734 @default.
• W2068756551 cites W2155441202 @default.
• W2068756551 cites W2313045674 @default.
• W2068756551 cites W3104756450 @default.
• W2068756551 cites W330115308 @default.
• W2068756551 cites W4254617300 @default.
• W2068756551 cites W4298864391 @default.
• W2068756551 doi "https://doi.org/10.1002/qua.24428" @default.
• W2068756551 hasPublicationYear "2013" @default.
• W2068756551 type Work @default.
• W2068756551 sameAs 2068756551 @default.
• W2068756551 citedByCount "25" @default.
• W2068756551 countsByYear W20687565512013 @default.
• W2068756551 countsByYear W20687565512014 @default.
• W2068756551 countsByYear W20687565512015 @default.
• W2068756551 countsByYear W20687565512016 @default.
• W2068756551 countsByYear W20687565512018 @default.
• W2068756551 countsByYear W20687565512019 @default.
• W2068756551 countsByYear W20687565512020 @default.
• W2068756551 countsByYear W20687565512021 @default.
• W2068756551 countsByYear W20687565512022 @default.
• W2068756551 countsByYear W20687565512023 @default.
• W2068756551 crossrefType "journal-article" @default.
• W2068756551 hasAuthorship W2068756551A5059078136 @default.
• W2068756551 hasConcept C102931765 @default.
• W2068756551 hasConcept C124681953 @default.
• W2068756551 hasConcept C147597530 @default.
• W2068756551 hasConcept C147789679 @default.
• W2068756551 hasConcept C150394285 @default.
• W2068756551 hasConcept C152365726 @default.
• W2068756551 hasConcept C161790260 @default.
• W2068756551 hasConcept C17365422 @default.
• W2068756551 hasConcept C175583648 @default.
• W2068756551 hasConcept C178790620 @default.
• W2068756551 hasConcept C185592680 @default.

• next