Utilization of the three-dimensional volcano surface to understand the chemistry of multiphase systems in heterogeneous catalysis

Journal of the American Chemical Society

Volumn 130, Issue 33, 2008, Pages 10868-10869

  Cheng, Jun ^a   Hu, P ^a  

^a QUEEN'S UNIVERSITY BELFAST   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

ARTICLE; CATALYSIS; CHEMICAL REACTION; HYDROGENATION; THERMODYNAMICS;

EID: 50249139588     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja803555g     Document Type: Article

References (19)

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14. The calculations were performed by using the Gaussian 03 program. The results were computed with tight convergence criteria in the level of DFT with the functional of B3LYP. The basis set of 6-311+G(d,p) was used. Thermal correction was included with the temperature 500 K.
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