Looking to list your PhD opportunities? Log in here.
About the Project
Recent theoretical and computational work in our group has shown how the electronic properties of MOFs can be generally tuned by changing either the metal atom at the nodes or the organic linkers. Sometimes, it is necessary to mix different metals or linkers within the same framework in order to achieve the targeted electronic structure.
We would like to extend this research, using computational methods to screen a large group of hypothetical MOFs (with computer-generated structures and compositions), in order to find new potential photocatalysts for both water splitting for hydrogen production, and CO2 reduction to organic fuels like methanol. That will involve computing the electronic structure of these materials using Density Functional Theory (DFT) as well as modelling the molecule-framework interactions.
"
Funding Notes
References
2. S. Hamad, N. C. Hernandez, A. Aziz, A. R. Ruiz-Salvador, S. Calero and R. Grau-Crespo, Journal of Materials Chemistry A, 2015, 3, 23458-23465.
https://sites.google.com/site/rgrauc/home
Email Now
Why not add a message here
The information you submit to University of Reading will only be used by them or their data partners to deal with your enquiry, according to their privacy notice. For more information on how we use and store your data, please read our privacy statement.

Search suggestions
Based on your current searches we recommend the following search filters.
Check out our other PhDs in Reading, United Kingdom
Check out our other PhDs in United Kingdom
Start a New search with our database of over 4,000 PhDs

PhD suggestions
Based on your current search criteria we thought you might be interested in these.
Design and Synthesis of Metal-Organic Cage Complexes for use as Imaging Labels in Electron Microscopy
The University of Manchester
Design and Synthesis of New Chiral Heterogeneous Photocatalysts for Light-Driven Asymmetric Organocatalysis
University of Liverpool
Design, synthesis and implementation of sustainable materials for heavy metal remediation in rivers
University of Bristol