Ligand choice can enhance carbon dioxide's ability to bind to MOFs by a factor of 2 to 3, yielding clues for making better carbon-capture systems.
Using ab initio methods, we examine the affinity of this MOF for CO2 and find that it can be greatly improved by modifying the organic linker molecules. Read more about our work on MOFs for carbon capture here.
This work was published in the Journal of the American Chemistry Society. Abstract
R. Poloni, B. Smit, and J. B. Neaton, "CO2 Capture by Metal-Organic Frameworks with van der Waals Density Functionals," J. Phys. Chem. A, 116, 4957 (2012). Abstract
R. Poloni, B. Smit, and J. B. Neaton, "Ligand-Assisted Enhancement of CO2 Capture in Metal–Organic Frameworks," J. Am. Chem. Soc. 134, 6714 (2012). Abstract
G. Li, I. Tamblyn, V. R. Cooper, H.-J. Gao, and J. B. Neaton, "Molecular adsorption on metal surfaces with van der Waals density functionals," Phys. Rev. B 85, 121409(R) (2012). Abstract
4.9.12
Rob, Sahar, Michelle, and Roberta present during a special symposium with graduate students from the Theory and Simulations of Materials Centre at Imperial College, London.
To address this problem, we use a parameter-free density functional theory-based method to get quantitative insight into the electronic structure and morphology of OPV donor-acceptor interfaces. 
Optimizing open-circuit voltage (Voc) remains a significant challenge for organic photovoltaics (OPV). In OPVs, where small molecules or polymers comprise donor and acceptor, Voc depends largely on atomic-level details of the donor-acceptor interface. This dependence is not well understood, however, because interfacial energetics are extremely challenging to probe experimentally.
