| About this Abstract |
| Meeting |
MS&T24: Materials Science & Technology
|
| Symposium
|
Porous Materials for Energy and Environment Applications
|
| Presentation Title |
Structural Phase Transition in the Flexible Coordination Polymer Ni-DBM-Bpy from X-Ray Diffraction Measurements and DFT Calculations |
| Author(s) |
Eric Cockayne, Andrew J Allen, Wei Zhou, Winnie Wong-Ng |
| On-Site Speaker (Planned) |
Eric Cockayne |
| Abstract Scope |
Bis-dibenzoylmethanato 4,4’-bipyridine nickel, or Ni-DBM-Bpy for short, is a flexible coordination polymer system that accommodates a variety of guest molecules [Soldatov et al., Chem. Mater. 2003, 15, 4810-4818]. Kauffman et al. [Angewandte Chemie 2011, 50, 10888-10892] found selective adsorption of CO2 over other light gases in this system, making this system a candidate for carbon capture applications. We study the evolution of this system upon CO2 adsorption via a combination of X-ray diffraction measurements and density functional theory (DFT) calculations. A reversible phase transition is found between an orthorhombic phase at supercritical CO2 conditions and a second phase at lower CO2 pressures. DFT structural models are proposed that are consistent with the diffraction results and the favored CO2 positions are determined. |