Matches in SemOpenAlex for { <https://semopenalex.org/work/W1997202148> ?p ?o ?g. }
Showing items 1 to 93 of
93
with 100 items per page.
- W1997202148 endingPage "13237" @default.
- W1997202148 startingPage "13233" @default.
- W1997202148 abstract "Ab initio studies of the bonding of CO and NO to a NiO(100) surface are presented. As has been shown by Pacchioni et al. (Pacchioni, G.; Di Valentin, C.; Dominguez-Ariza, D.; Illas, F.; Bredow, T.; Klüner, T.; Staemmler, V. J. Phys.: Condens. Matter 2004, 16, S2497), density functional theory (DFT) fails in predicting accurately the bonding of CO and NO to a NiO(100) surface. In particular, in the case of the NO−NiO(100) system, DFT gives a physically incorrect picture of the bonding. Although the second-order complete active space perturbation theory (CASPT2) method gives qualitatively correct results, still, some uncertainty exists regarding the experimentally predicted value of the adsorption energy. We show that an accurate description of the bonding in the CO−NiO(100) and NO−NiO(100) systems, in fact, represents a challenge to theory, and we will identify the origin of the underestimated bond strength by using different ab initio approaches, and cluster models of systematically increasing size." @default.
- W1997202148 created "2016-06-24" @default.
- W1997202148 creator A5047829251 @default.
- W1997202148 creator A5060744075 @default.
- W1997202148 date "2007-11-15" @default.
- W1997202148 modified "2023-09-27" @default.
- W1997202148 title "Bonding of CO and NO to NiO(100): a Strategy for Obtaining Accurate Adsorption Energies" @default.
- W1997202148 cites W1646770854 @default.
- W1997202148 cites W1980412679 @default.
- W1997202148 cites W1991669976 @default.
- W1997202148 cites W1993244113 @default.
- W1997202148 cites W2011661422 @default.
- W1997202148 cites W2018937156 @default.
- W1997202148 cites W2021197413 @default.
- W1997202148 cites W2021780541 @default.
- W1997202148 cites W2072046871 @default.
- W1997202148 cites W2073911681 @default.
- W1997202148 cites W2079572889 @default.
- W1997202148 cites W2079604487 @default.
- W1997202148 cites W2082950172 @default.
- W1997202148 cites W2085876101 @default.
- W1997202148 cites W2085890322 @default.
- W1997202148 cites W2088813666 @default.
- W1997202148 cites W2148941593 @default.
- W1997202148 cites W2998625435 @default.
- W1997202148 cites W4251375550 @default.
- W1997202148 cites W4293208197 @default.
- W1997202148 doi "https://doi.org/10.1021/jp075703i" @default.
- W1997202148 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/18001012" @default.
- W1997202148 hasPublicationYear "2007" @default.
- W1997202148 type Work @default.
- W1997202148 sameAs 1997202148 @default.
- W1997202148 citedByCount "16" @default.
- W1997202148 countsByYear W19972021482012 @default.
- W1997202148 countsByYear W19972021482013 @default.
- W1997202148 countsByYear W19972021482014 @default.
- W1997202148 countsByYear W19972021482016 @default.
- W1997202148 countsByYear W19972021482017 @default.
- W1997202148 countsByYear W19972021482019 @default.
- W1997202148 countsByYear W19972021482022 @default.
- W1997202148 crossrefType "journal-article" @default.
- W1997202148 hasAuthorship W1997202148A5047829251 @default.
- W1997202148 hasAuthorship W1997202148A5060744075 @default.
- W1997202148 hasConcept C121332964 @default.
- W1997202148 hasConcept C147597530 @default.
- W1997202148 hasConcept C147789679 @default.
- W1997202148 hasConcept C150394285 @default.
- W1997202148 hasConcept C152365726 @default.
- W1997202148 hasConcept C161790260 @default.
- W1997202148 hasConcept C174256460 @default.
- W1997202148 hasConcept C178790620 @default.
- W1997202148 hasConcept C185592680 @default.
- W1997202148 hasConcept C2781442258 @default.
- W1997202148 hasConcept C41999313 @default.
- W1997202148 hasConcept C62520636 @default.
- W1997202148 hasConcept C74575197 @default.
- W1997202148 hasConcept C97355855 @default.
- W1997202148 hasConceptScore W1997202148C121332964 @default.
- W1997202148 hasConceptScore W1997202148C147597530 @default.
- W1997202148 hasConceptScore W1997202148C147789679 @default.
- W1997202148 hasConceptScore W1997202148C150394285 @default.
- W1997202148 hasConceptScore W1997202148C152365726 @default.
- W1997202148 hasConceptScore W1997202148C161790260 @default.
- W1997202148 hasConceptScore W1997202148C174256460 @default.
- W1997202148 hasConceptScore W1997202148C178790620 @default.
- W1997202148 hasConceptScore W1997202148C185592680 @default.
- W1997202148 hasConceptScore W1997202148C2781442258 @default.
- W1997202148 hasConceptScore W1997202148C41999313 @default.
- W1997202148 hasConceptScore W1997202148C62520636 @default.
- W1997202148 hasConceptScore W1997202148C74575197 @default.
- W1997202148 hasConceptScore W1997202148C97355855 @default.
- W1997202148 hasIssue "50" @default.
- W1997202148 hasLocation W19972021481 @default.
- W1997202148 hasLocation W19972021482 @default.
- W1997202148 hasOpenAccess W1997202148 @default.
- W1997202148 hasPrimaryLocation W19972021481 @default.
- W1997202148 hasRelatedWork W1530647465 @default.
- W1997202148 hasRelatedWork W1965830153 @default.
- W1997202148 hasRelatedWork W1978728475 @default.
- W1997202148 hasRelatedWork W2012546457 @default.
- W1997202148 hasRelatedWork W2034663211 @default.
- W1997202148 hasRelatedWork W2053507168 @default.
- W1997202148 hasRelatedWork W2070134625 @default.
- W1997202148 hasRelatedWork W2070833118 @default.
- W1997202148 hasRelatedWork W2320071941 @default.
- W1997202148 hasRelatedWork W2529509574 @default.
- W1997202148 hasVolume "111" @default.
- W1997202148 isParatext "false" @default.
- W1997202148 isRetracted "false" @default.
- W1997202148 magId "1997202148" @default.
- W1997202148 workType "article" @default.