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. 2019 Sep 2;10(35):8265–8272. doi: 10.1039/c9sc90137j

Table 9. Energy contributions to the coarse-grained lattice model in Fig. 6. Energy contributions based on calculations using the PBE functional from the original work.

Amine site Neighboring amine Mg Mn Fe Co Ni Zn
Free amine, no CO2 N/A 0 0 0 0 0 0
End-point of a chain N/A 78 73 66 54 51 61
Isolated amine N/A 24 24 24 24 24 24
Middle of a chain N/A 98 91 82 68 64 76
Pair c-direction (CO2) Pair c-direction (CO2) 62 61 59 69 69 57
Pair c-direction (no CO2) Pair c-direction (CO2) 31 30 29 35 35 29
Pair c-direction (CO2) Pair c-direction (no CO2) 31 30 29 35 35 29
Pair c-direction (no CO2) Pair c-direction (no CO2) 0 0 0 0 0 0
Pair ab-plane (CO2) Pair ab-plane (CO2) 62 61 59 69 69 57
Pair ab-plane (no CO2) Pair ab-plane (CO2) 31 30 29 35 35 29
Pair ab-plane (CO2) Pair ab-plane (no CO2) 31 30 29 35 35 29
Pair ab-plane (no CO2) Pair ab-plane (no CO2) 0 0 0 0 0 0