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Volumn 5, Issue 1, 2015, Pages 20-26

Substrate-Specific Heterogeneous Catalysis of CeO2 by Entropic Effects via Multiple Interactions

Author keywords

cerium oxide; heterogeneous catalysis; hydration; nitrile; substrate specificity

Indexed keywords

CATALYSIS; CYANIDES; DENSITY FUNCTIONAL THEORY; DESIGN FOR TESTABILITY; ENTROPY; ENZYMES; HYDRATION;

EID: 84924226534     PISSN: 21555435     EISSN: None     Source Type: Journal    
DOI: 10.1021/cs501448n     Document Type: Article
Times cited : (43)

References (59)
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    • note
    • Geometry optimization was also carried out using the initial structure at which 2-cyanopyridine was located with its pyridine ring parallel to the ideal CeO2 surface. After several optimization cycles, the pyridine ring of 2-cyanoprydine got up from the surface. Therefore, there is no adsorption configuration with its ring parallel to the surface.
  • 52
    • 85067721074 scopus 로고    scopus 로고
    • note
    • The adsorption through N pyridine is more preferable, multiple interactions between the substrate and CeO2 are formed, and the distance and position between the reacting atoms (C of CN in 1-isoquinolinecarbonitrile and O of OH on CeO2) is closer and favorable (Figure 4).
  • 56
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    • Vanderbilt, D. Phys. Rev. B 1990, 41, R7892 - R7895 10.1103/PhysRevB.41.7892
    • (1990) Phys. Rev. B , vol.41 , pp. R7892-R7895
    • Vanderbilt, D.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.