Prof. Dr. Richard Dronskowski
Chair of Solid-state and Quantum Chemistry
Chair of Solid-State and Quantum Chemistry
Welcome to the Chair of Solid-State and Quantum Chemistry at RWTH Aachen University, Europe's largest Technical University dating back to the year 1870. The following pages are intended to offer you a short overview of our research and teaching activities in the fields of solid-state and quantum chemistry. If you are interested in these exciting chemical disciplines, you have come to the right place. Stay with us! Don't go away!
HOT: The LOBSTER chemical-bonding computer program
The computer program LOBSTER (Local Orbital Basis Suite Towards Electronic-Structure Reconstruction) enables chemical-bonding analysis based on periodic plane-wave (PAW) density-functional theory output and is applicable to a wide range of first-principles simulations in solid-state and materials chemistry. LOBSTER incorporates analytic projection routines described previously and offers improved functionality. It calculates, among others, atom-projected densities of states, projected crystal orbital Hamilton population curves, and the recently introduced bond-weighted distribution function. The software is offered free-of-charge for non-commercial research.
HOT: FeNCN, an exceptional Li/Na battery material
We report evidence for the electrochemical activity of transition-metal carbodiimides versus lithium and sodium. In particular, iron carbodiimide, FeNCN, can be efficiently used as a negative electrode material for alkali-metal-ion batteries, similar to its oxide analogue FeO. Based on Mössbauer and IR data, the electrochemical reaction mechanism can be explained by the reversible transformation of the Fe–NCN into Li/Na–NCN bonds during discharge and charge. These new electrode materials exhibit higher capacity compared to well-established negative electrode references such as graphite or hard carbon. Contrary to its oxide analogue, iron carbodiimide does not require heavy treatments (nanoscale tailoring, sophisticated textures, coating etc.) to obtain long cycle life with density current as high as 9 A/g for hundreds of charge/discharge cycles.