Journal
JOURNAL OF PHYSICAL CHEMISTRY A
Volume 115, Issue 5, Pages 904-910Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp110255u
Keywords
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Funding
- National Natural Science Foundation of China [20990221, 20773109, 20803062]
- Natural Science Foundation of Jiangsu Province of China [BK2010361]
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It was found that the C-H activation barrier can be divided into two parts: C-H approaching and bond breaking energies. The C-H approaching process starts from the reactant and ends at a cross-point structure which is followed by the C-H breaking process. This finding was proved by the intrinsic reaction coordinate (IRC) analysis, vibration frequency (VF) analysis, atom-centered density matrix propagation (ADMP) calculation, and potential energy surface (PES) scan. Further research revealed that the C-H bond breaking energy was related to the electronic structure of the catalyst and the C-H bond dissociation energy of the substrate, whereas the C-H approaching energy was highly relative with the interaction between the substrate and catalyst. These results may be helpful in designing a more effective catalyst.
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