|About this Abstract
||Materials Science & Technology 2020
||Synthesis, Characterization, Modeling and Applications of Functional Porous Materials
||Density Functional Theory Study of the Porous Metal-organic Framework Material Ni-Bpy-Me
||Eric Cockayne, Winnie Wong-Ng, Andrew J. Allen
|On-Site Speaker (Planned)
Density functional theory methods are used to study the pillared metal-organic framework material Ni(3-methyl-4,4'-bipyridine)[Ni(CN)4] ("Ni-Bpy-Me" or "PICNIC 21"). The organic ligand in Ni-Bpy-Me has a lower symmetry than that for the related material Ni-Bpene [Allen et al., Nanomaterials, doi: 10.3390/nano9030354], allowing for a greater variety of possible ligand orientation orderings. X-ray powder diffraction results show that the unit cell of Ni-Bpy-Me expands and undergoes a slight change in shape as CO2 is adsorbed. We use density functional theory electronic structure calculations to investigate the unit cell parameters, preferred CO2 adsorption sites, and preferred Bpy-Me orientational ordering patterns as a function of CO2 concentration. The results are compared with experimental measurements on this system.