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标题: 用ms求化学反应的吸热放热量是直接用算出能量的焓值相减吗 [打印本页]

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Author: xiaoxiong123123 时间: 2024-6-10 14:48
标题: 用ms求化学反应的吸热放热量是直接用算出能量的焓值相减吗
我在算2CeO2=Ce2O3＋O2在2300k下的吸热量，CeO2我建立了原子为ce2o4的晶胞
CeO2的焓值如下
STANDARD THERMODYNAMIC QUANTITIES
computed from 1200.00 to 2300.00 in steps of  550.00

   T       Entropy Heat_Capacity Enthalpy Free_Energy
   (K)       S  (cal/mol.K) Cv       H  (kcal/mol)  G

                                          (ZPVE is included)

________________________________________________________________

  1 1200.00    64.989    29.350    36.326    -41.660
  2 1750.00    76.113    29.590    52.547    -80.651
  3 2300.00    84.213    29.681    68.850    -124.841
Ce2O3我建立了原子为ce2o3的晶胞焓值如下

STANDARD THERMODYNAMIC QUANTITIES
computed from 1200.00 to 2300.00 in steps of  550.00

   T       Entropy Heat_Capacity Enthalpy Free_Energy
   (K)       S  (cal/mol.K) Cv       H  (kcal/mol)  G

                                          (ZPVE is included)

________________________________________________________________

  1 1200.00    61.233    23.707    28.784    -44.696
  2 1750.00    70.193    23.780    41.847    -80.991
  3 2300.00    76.696    23.808    54.934    -121.467

o2焓值如下
STANDARD THERMODYNAMIC QUANTITIES
computed from 1200.00 to 2300.00 in steps of  550.00

   T       Entropy Heat_Capacity Enthalpy Free_Energy
   (K)       S  (cal/mol.K) Cv       H  (kcal/mol)  G

                                          (ZPVE is included)

________________________________________________________________

  1 1200.00    11.938       5.446       7.846    -6.479
  2 1750.00    14.044       5.697    10.922    -13.656

  3 2300.00    15.617       5.803    14.088    -21.831
这样用焓值相减得出的吸热量几乎为0，是我的做法有问题吗

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