Matches in SemOpenAlex for { <https://semopenalex.org/work/W2558311779> ?p ?o ?g. }
- W2558311779 endingPage "28653" @default.
- W2558311779 startingPage "28639" @default.
- W2558311779 abstract "Tailored multisite lattice–gas (msLG) models are developed for CO oxidation on Pd(100) at low-pressures. These models include multiple adsorption site types and superlattice adlayer ordering due to short-range exclusion for highly mobile reactant adspecies. However, they are simplified to neglect longer-range weaker adspecies interactions, so that the key energetic parameters are the CO desorption barrier and the reaction barrier. We discuss existing density functional theory results for these energies and present additional analysis for CO adsorption. After also including an appropriate nontrivial specification of the dynamics of adsorption onto mixed reactant adlayers, we develop rate equations for the reaction kinetics. Our formulation goes beyond traditional mean-field (MF) Langmuirian treatments by accounting for multiple adsorption sites and for the strong spatial correlations associated with superlattice ordering. Specifically, we utilize factorization approximations based on appropriate site motifs, and also Padé resummation of exact low-coverage expansions for sticking coefficients. Our beyond-MF rate equations are successful in accurately predicting key aspects of reactive steady-state behavior, and thus expand the utility of rate equation formulations in surface chemistry. This is confirmed by comparison with precise kinetic Monte Carlo simulation results. Specifically, we not only assess bistability and criticality observed for CO oxidation but also find more complex multistability associated with symmetry-breaking transitions in high-coverage CO adlayers." @default.
- W2558311779 created "2016-12-08" @default.
- W2558311779 creator A5010977651 @default.
- W2558311779 creator A5011278300 @default.
- W2558311779 creator A5032214100 @default.
- W2558311779 creator A5073390599 @default.
- W2558311779 date "2016-12-13" @default.
- W2558311779 modified "2023-10-16" @default.
- W2558311779 title "Predictive Beyond-Mean-Field Rate Equations for Multisite Lattice–Gas Models of Catalytic Surface Reactions: CO Oxidation on Pd(100)" @default.
- W2558311779 cites W1965092590 @default.
- W2558311779 cites W1965839040 @default.
- W2558311779 cites W1967893257 @default.
- W2558311779 cites W1968973216 @default.
- W2558311779 cites W1969700060 @default.
- W2558311779 cites W1970127494 @default.
- W2558311779 cites W1970237858 @default.
- W2558311779 cites W1973836541 @default.
- W2558311779 cites W1975337846 @default.
- W2558311779 cites W1979544533 @default.
- W2558311779 cites W1981306247 @default.
- W2558311779 cites W1981368803 @default.
- W2558311779 cites W1989954305 @default.
- W2558311779 cites W1994657246 @default.
- W2558311779 cites W2007395042 @default.
- W2558311779 cites W2008423326 @default.
- W2558311779 cites W2009782644 @default.
- W2558311779 cites W2010311588 @default.
- W2558311779 cites W2014987815 @default.
- W2558311779 cites W2015293119 @default.
- W2558311779 cites W2016908598 @default.
- W2558311779 cites W2017599847 @default.
- W2558311779 cites W2022950330 @default.
- W2558311779 cites W2026752538 @default.
- W2558311779 cites W2031073475 @default.
- W2558311779 cites W2035287504 @default.
- W2558311779 cites W2037953991 @default.
- W2558311779 cites W2052404294 @default.
- W2558311779 cites W2053263411 @default.
- W2558311779 cites W2054704030 @default.
- W2558311779 cites W2056692540 @default.
- W2558311779 cites W2059489165 @default.
- W2558311779 cites W2060180899 @default.
- W2558311779 cites W2062475985 @default.
- W2558311779 cites W2064807075 @default.
- W2558311779 cites W2068617439 @default.
- W2558311779 cites W2073312479 @default.
- W2558311779 cites W2076417316 @default.
- W2558311779 cites W2078970689 @default.
- W2558311779 cites W2081925512 @default.
- W2558311779 cites W2084611124 @default.
- W2558311779 cites W2085093563 @default.
- W2558311779 cites W2091643365 @default.
- W2558311779 cites W2097489705 @default.
- W2558311779 cites W2164318957 @default.
- W2558311779 cites W2321408597 @default.
- W2558311779 cites W2325079398 @default.
- W2558311779 cites W2340790516 @default.
- W2558311779 cites W2341404051 @default.
- W2558311779 cites W2468897879 @default.
- W2558311779 cites W2921577402 @default.
- W2558311779 cites W2949602431 @default.
- W2558311779 cites W2986906506 @default.
- W2558311779 cites W3102321863 @default.
- W2558311779 cites W4232072350 @default.
- W2558311779 cites W426252740 @default.
- W2558311779 doi "https://doi.org/10.1021/acs.jpcc.6b10102" @default.
- W2558311779 hasPublicationYear "2016" @default.
- W2558311779 type Work @default.
- W2558311779 sameAs 2558311779 @default.
- W2558311779 citedByCount "15" @default.
- W2558311779 countsByYear W25583117792017 @default.
- W2558311779 countsByYear W25583117792018 @default.
- W2558311779 countsByYear W25583117792019 @default.
- W2558311779 countsByYear W25583117792020 @default.
- W2558311779 countsByYear W25583117792022 @default.
- W2558311779 countsByYear W25583117792023 @default.
- W2558311779 crossrefType "journal-article" @default.
- W2558311779 hasAuthorship W2558311779A5010977651 @default.
- W2558311779 hasAuthorship W2558311779A5011278300 @default.
- W2558311779 hasAuthorship W2558311779A5032214100 @default.
- W2558311779 hasAuthorship W2558311779A5073390599 @default.
- W2558311779 hasBestOaLocation W25583117792 @default.
- W2558311779 hasConcept C105795698 @default.
- W2558311779 hasConcept C111163200 @default.
- W2558311779 hasConcept C121332964 @default.
- W2558311779 hasConcept C121864883 @default.
- W2558311779 hasConcept C147789679 @default.
- W2558311779 hasConcept C148898269 @default.
- W2558311779 hasConcept C150394285 @default.
- W2558311779 hasConcept C158622935 @default.
- W2558311779 hasConcept C159467904 @default.
- W2558311779 hasConcept C161790260 @default.
- W2558311779 hasConcept C175113610 @default.
- W2558311779 hasConcept C185592680 @default.
- W2558311779 hasConcept C19499675 @default.
- W2558311779 hasConcept C24890656 @default.
- W2558311779 hasConcept C2776966350 @default.
- W2558311779 hasConcept C2781204021 @default.