Application of Novel Two-dimensional Nanostructures for Gas Sensing and H-Storage Technologies
Investigate the chemical properties of Novel 2D materials.
Area of science
Computational Materials
Systems used
Magnus
Applications used
VASPThe Challenge
Design new 2D materials for gas-sensing, hydrogen storage, and battery applications.
The Solution
Use powerful supercomputers and the laws of quantum mechanics for the computational design of these materials.
The Outcome
This project resulted in three papers in top-tier journals: Angewandte Chemie International Edition, Journal of Physical Chemistry C, and Carbon.
List of Publications
A. Savateev, N. V. Tarakina, V. Strauss, T. Hussain, K. ten Brummelhuis, J. M. S. Vadillo, Y. Markushyna, S. Mazzanti, A. P. Tyutyunnik, R. Walczak, M. Oschatz, D. Guldi, A. Karton, M. Antonietti. Potassium Poly(Heptazine Imide) – Metal-free Solid State Triplet Sensitizer in Cascade Energy Transfer and [3+2]-cycloadditions. Angewandte Chemie International Edition, in press (2020). https://doi.org/10.1002/anie.202004747 [Selected for the Hot Topic: Carbon, Graphite, and Graphene Collection] [Highlighted on the Nature blog Nature Research Chemistry Comminity]
T. Hussain, E. Olsson, K. Alhameedi, Q. Cai, A. Karton. Functionalized Two-Dimensional Nanoporous Graphene as Efficient Global Anode Materials for Li-, Na-, K-, Mg-, and Ca-Ion Batteries. Journal of Physical Chemistry C, 124, 9734–9745 (2020). https://dx.doi.org/10.1021/acs.jpcc.0c01216
T. Hussain, M. Sajjad, D. Singh, H. Bae, H. Lee, J. A. Larsson, R. Ahuja, A. Karton. Sensing of Volatile Organic Compounds on Two-Dimensional Nitrogenated Holey Graphene, Graphdiyne, and Their Heterostructure. Carbon, 163, 213–223 (2020). https://doi.org/10.1016/j.carbon.2020.02.078
