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Meeting Materials Science & Technology 2020
Symposium Synthesis, Characterization, Modeling and Applications of Functional Porous Materials
Presentation Title Density Functional Theory Study of the Porous Metal-organic Framework Material Ni-Bpy-Me
Author(s) Eric Cockayne, Winnie Wong-Ng, Andrew J. Allen
On-Site Speaker (Planned) Eric Cockayne
Abstract Scope 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.


An Overview of High-temperature Ceramic-carbonate Dual-phase Membranes for CO2 Capture and Conversion
Compositional Influence on Kirkendall Pore Formation during Fabrication of Gamma Prime Strengthened Superalloy Microtubes
Crystallinity Effect on Mesoporous TiO2 Nanoparticle Negative Electrode Material for Metal Ion Batteries
Density Functional Theory Study of the Porous Metal-organic Framework Material Ni-Bpy-Me
Designing Multi-phase Reaction Pathways for CO2 Capture and Enhanced H2 Production from Ca- and Mg-bearing Precursors to Produce Stable Porous Carbonates Using Cross-scale X-ray Scattering Measurements
Development of Nanostructured Vycor Glass Microspheres for Doxorubicin Administration
Experimental Thermodynamics of Zeolites and Metal-organic Frameworks
Hierarchical Porosity in δ-MnO2 Nanosheet Assemblies via Layer-tunnel Conversion
Highly Controlled and Steerable Porosity for Ceramic Structures via Freeze Casting
Introductory Comments: Synthesis, Characterization, Modeling and Applications of Functional Porous Materials
Low/Intermediate Temperature Polysiloxane Derived Ceramics with Increased Carbon for Electrical Applications
Luminescent Metal-organic Framework-Based Sensors of Rare Earth Elements in Aqueous Streams
Porous Crystalline Porphyrinic Structures for Functional Materials Applications
Porous Organic Cage Composite Membranes for Post-combustion CO2 Separation
Surface Modified ScSZ-MC Dual-phase Membrane for Pre-combustion CO2 Capture
Synchrotron Structure and Sorption Properties of a Metal Organic Framework Compound Ni(3-methyl-4,4’-bipyridine)[Ni(CN)4] for CO2 Mitigation Application
The Influence of Yttria Content and Synthetic Parameters on the Thermal Stability of Yttria-stabilized Zirconia Aerogels
Thermodynamics of Naturally Occurring 2D and 3D Mineral Hosts: Zeolites, Layered Double Hydroxides and Clays

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