Molecular modeling of HMS hybrid materials for CO2 adsorption

A series of mesoporous silica models with 3-D periodicity and varying pore diameter (22–33 Å) was prepared. The internal surfaces of the mesopores were decorated with silanol functional groups (2–9 OH/nm2). Inorganic–organic hybrid material models were then prepared by the attachment of aminopropylhydroxysilyl grafts at locations that provided the greatest (calculated) energy relief. Analysis and visualisation of the molecular behaviour at the gas–solid interface offer fresh perspectives towards understanding the molecular interactions in these systems. These new insights can help inspire the development of improved synthetic strategies for the preparation of hybrid materials with higher surface N concentrations and, in turn, enhanced CO2 adsorption capacities.