《Table 1Calculated lowest activation energies for the first (EH1) and second C–H bonds (EH2) of prop

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《VO_3/CeO_2(111)催化剂上丙烷氧化脱氢反应活性和选择性的密度泛函理论研究（英文）》

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In Table 1，we list the calculated barriers for the first and second C–H bond breaking processes discussed above.We also list the calculated results of the same processes for propane and ethane on V2O5（001）reported in previous studies by Fan and co-workers[45，46].As it can be seen from the table，the calculated reaction barriers for both the first and second C–H bond breaking processes on the clean V2O5（001）are quite high.More significantly，the first C–H bond typically appears to be more difficult to break than the second one for both propane and ethane；this is in agreement with the regular order of the bond strengths.Most interestingly，from our calculations，we can find that on the supported VO3/Ce O2（111）system，the first C–H bond breaking step is actually very easy to occur，which has an activation barrier of only 0.12 e V.In contrast，the second C–H bond breaking step is relatively significantly difficult with a barrier of 1.81 e V.To better understand the reason for the reversed activities toward C–H bond activation in alkanes，we conducted further electronic analyses for this interesting catalyst.