Fig. 6: Proposed CO2 adsorption mechanism in PEI@HP20.
From: Benchmarking selective capture of trace CO2 from C2H2 using an amine-functionalized adsorbent
The DFT calculated local structures of ammonium carbamate (a) and physisorbed CO2 (b) in PEI@HP20 along with the calculated NMR parameters and atom distances. c the proposed structures of chemically and physically adsorbed CO2 in PEI@HP20. Color code: carbon: grey, hydrogen: white, nitrogen: blue, oxygen: red.
