Chem. J. Chinese Universities ›› 2016, Vol. 37 ›› Issue (3): 534.doi: 10.7503/cjcu20150680
• Physical Chemistry • Previous Articles Next Articles
ZHANG Yingnan, LI Jilai, HUANG Xuri*()
Received:
2015-08-28
Online:
2016-03-10
Published:
2016-01-04
Contact:
HUANG Xuri
E-mail:huangxr@jlu.edu.cn
Supported by:
CLC Number:
TrendMD:
ZHANG Yingnan, LI Jilai, HUANG Xuri. MH+(M=Fe, Co, Ni)-catalyzed Hydrogenation of Carbon Dioxide†[J]. Chem. J. Chinese Universities, 2016, 37(3): 534.
Species | d(M—H)/nm | d(X—H)/nm | d(M—O)/nm | d(C—O)/nm |
---|---|---|---|---|
MH++CO2 | 0.156/0.151/0.148 | 0.116 | ||
RC | 0.155/0.150/0.147 | 0.209/0.207/0.203 | 0.118/0.118/0.118 | |
TSC | 0.173/0.196/0.212 | 0.150/0.123/0.118 | 0.193/0.184/0.179 | 0.126/0.131/0.133 |
IC | 0.110/0.110/0.110 | 0.198/0.198/0.192 | 0.127/0.127/0.127 | |
TSO | 0.235/0.245/0.226 | 0.104/0.103/0.104 | 0.124/0.124/0.124 | |
IO | 0.097/0.097/0.097 | 0.129/0.129/0.129 |
Table 1 Key geometric parameters of all the pathways in the title reaction obtained at the B3LYP/def2-SVP level of theory*
Species | d(M—H)/nm | d(X—H)/nm | d(M—O)/nm | d(C—O)/nm |
---|---|---|---|---|
MH++CO2 | 0.156/0.151/0.148 | 0.116 | ||
RC | 0.155/0.150/0.147 | 0.209/0.207/0.203 | 0.118/0.118/0.118 | |
TSC | 0.173/0.196/0.212 | 0.150/0.123/0.118 | 0.193/0.184/0.179 | 0.126/0.131/0.133 |
IC | 0.110/0.110/0.110 | 0.198/0.198/0.192 | 0.127/0.127/0.127 | |
TSO | 0.235/0.245/0.226 | 0.104/0.103/0.104 | 0.124/0.124/0.124 | |
IO | 0.097/0.097/0.097 | 0.129/0.129/0.129 |
Species | ΔE/(kJ·mol-1) | ||||||
---|---|---|---|---|---|---|---|
BP86 | TPSSh | B3LYP | PWPB95 | B2PLYP | CCSD(T) | D3(B3LYP) | |
5FeH++CO2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
5RC | -119.2 | -126.4 | -123.4 | -123.8 | -124.7 | -102.9 | -1.5 |
5TSO | 107.1 | 141.0 | 138.9 | 151.0 | 147.3 | 238.9 | -0.1 |
Species | ΔE/(kJ·mol-1) | ||||||
BP86 | TPSSh | B3LYP | PWPB95 | B2PLYP | CCSD(T) | D3(B3LYP) | |
5IO | -65.7 | -59.0 | -37.2 | -36.4 | -25.9 | -21.8 | -0.4 |
5TSC | -11.7 | -10.0 | 13.4 | 8.4 | 15.5 | 17.2 | 0 |
5IC | -149.0 | -164.8 | -143.1 | -156.9 | -147.3 | -158.6 | -0.2 |
MAD | 42.3 | 38.4 | 24.9 | 26.1 | 21.6 | 0 | |
4CoH++CO2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
4RC | -95.4 | -99.2 | -97.5 | -101.7 | -102.1 | -103.8 | -1.4 |
4TSO | 59.0 | 86.6 | 87.4 | 107.9 | 106.7 | 154.8 | -0.1 |
4IO | -100.8 | -99.2 | -71.5 | -72.0 | -66.9 | -33.9 | -0.3 |
4TSC | -36.0 | -38.5 | -4.6 | -2.5 | 1.7 | 18.8 | 0 |
4IC | -178.2 | -203.3 | -166.5 | -177.8 | -168.2 | -165.7 | -0.2 |
MAD | 44.4 | 44.8 | 24.6 | 23.3 | 19.8 | 0 | |
3NiH++CO2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
3RC | -103.8 | -105.4 | -104.6 | -105.9 | -106.3 | -109.6 | -1.3 |
3TSO | 80.3 | 119.7 | 110.0 | 110.5 | 87.4 | 144.8 | 0 |
3IO | -62.8 | -46.0 | -30.5 | -41.0 | -50.6 | -5.0 | -0.3 |
3TSC | 3.3 | 28.9 | 52.7 | 69.5 | 67.4 | 76.1 | -0.1 |
3IC | -113.8 | -125.5 | -97.5 | -107.1 | -96.7 | -109.2 | -0.2 |
MAD | 38.7 | 25.1 | 13.4 | 14.2 | 19.2 | 0 |
Table 2 Relative energies calculated at the DFT and CCSD(T)/def2-TZVPP//B3LYP/def2-SVP levels of theory, mean absolute deviations(MADs) of different methods according to CCSD(T)/def2-TZVPP//B3LYP/def2-SVP level of theory
Species | ΔE/(kJ·mol-1) | ||||||
---|---|---|---|---|---|---|---|
BP86 | TPSSh | B3LYP | PWPB95 | B2PLYP | CCSD(T) | D3(B3LYP) | |
5FeH++CO2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
5RC | -119.2 | -126.4 | -123.4 | -123.8 | -124.7 | -102.9 | -1.5 |
5TSO | 107.1 | 141.0 | 138.9 | 151.0 | 147.3 | 238.9 | -0.1 |
Species | ΔE/(kJ·mol-1) | ||||||
BP86 | TPSSh | B3LYP | PWPB95 | B2PLYP | CCSD(T) | D3(B3LYP) | |
5IO | -65.7 | -59.0 | -37.2 | -36.4 | -25.9 | -21.8 | -0.4 |
5TSC | -11.7 | -10.0 | 13.4 | 8.4 | 15.5 | 17.2 | 0 |
5IC | -149.0 | -164.8 | -143.1 | -156.9 | -147.3 | -158.6 | -0.2 |
MAD | 42.3 | 38.4 | 24.9 | 26.1 | 21.6 | 0 | |
4CoH++CO2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
4RC | -95.4 | -99.2 | -97.5 | -101.7 | -102.1 | -103.8 | -1.4 |
4TSO | 59.0 | 86.6 | 87.4 | 107.9 | 106.7 | 154.8 | -0.1 |
4IO | -100.8 | -99.2 | -71.5 | -72.0 | -66.9 | -33.9 | -0.3 |
4TSC | -36.0 | -38.5 | -4.6 | -2.5 | 1.7 | 18.8 | 0 |
4IC | -178.2 | -203.3 | -166.5 | -177.8 | -168.2 | -165.7 | -0.2 |
MAD | 44.4 | 44.8 | 24.6 | 23.3 | 19.8 | 0 | |
3NiH++CO2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
3RC | -103.8 | -105.4 | -104.6 | -105.9 | -106.3 | -109.6 | -1.3 |
3TSO | 80.3 | 119.7 | 110.0 | 110.5 | 87.4 | 144.8 | 0 |
3IO | -62.8 | -46.0 | -30.5 | -41.0 | -50.6 | -5.0 | -0.3 |
3TSC | 3.3 | 28.9 | 52.7 | 69.5 | 67.4 | 76.1 | -0.1 |
3IC | -113.8 | -125.5 | -97.5 | -107.1 | -96.7 | -109.2 | -0.2 |
MAD | 38.7 | 25.1 | 13.4 | 14.2 | 19.2 | 0 |
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