Metal-organic framework growth: Mechanistic insight for tailored device design

Job offer from March 17, 2015

Metal-organic frameworks (MOFs) are increasingly attracting attention as versatile functional materials for sensing, catalysis, optoelectronics and energy storage/conversion applications. Particularly attractive is the possibility of strategic combination of metallic and organic building blocks to create custom-tailored MOF materials with desired structure and functionality. In order to achieve such systematic MOF device design, fundamental understanding of the nucleation phase and early growth stages that govern the final material properties is urgently required.

The overall aim of the proposed PhD project is to derive a theoretical model for electrochemically controlled MOF growth that relates relevant tunable synthesis parameters, such as initial structure and composition, to the resulting MOF 2D/3D structure and chemical functionality.

More specific, we will investigate how metal/organic-linker/dopant concentrations and electrochemical synthesis potential govern the structure and crystallinity as well as the chemical sensing properties of a showcase luminescent Zn-MOF routinely used in advanced sensing applications. With help of such a theoretical model, bottom-up fabrication protocols can be developed that enable rational design of functional MOF materials.

The project will involve the advance of current computational electrochemistry techniques on a multiscale approach where small size electronic structure calculations will be combined with largescale atomistic simulations including reactive force fields (Jun. Prof. M. Sulpizi, JGU). The simulated models will be tested against experimental data, namely electrochemical vibrational spectroscopy (nearfield and nonlinear Raman, infrared) and complementary in situ scanning probe techniques (STM, AFM) (Dr. K.F. Domke, MPIP). The powerful combination of theoretical and experimental insight will provide a unique base for the development of strategic preparation protocols for MOFs with tailored architectures and functionalities.

Who can apply?

Mandatory requirements are: - master in Physics, Chemistry or Materials Science - good knowledge of Statistical Mechanics or Electronic Structure Theory; good knowledge of modern programming and scripting languages; proficiency in spoken and written English language. 

Application process

Applications including a statement of interest, curriculum vitae and name and address of at least one reference person, should be sent to [email protected].