Dr Habib Ullah

I'm a Research Fellow in the Faculty of ESE, working on the Design and Development of Catalysts for Energy applications (Green H₂). I employ state-of-the-art Computational Chemistry methods (DFT/MD) along with Experiments in the area of Electrocatalysis.

As we know, First-Principles DFT/MD simulations play an important role in the design, understanding, development, and optimization of novel advanced materials (Energy Materials). In order to design an efficient Catalyst; so far, I have worked on the surface chemistry of Conjugated Polymers, Transition Metal Oxides, Encapsulated Materials, Nanomaterials, Alloys, Intercalated Materials, Composite Materials, Perovskites, and 2D materials.

Through DFT/MD modellings, I am aiming to engineer the atomic and electronic properties of these materials for delivering fast reaction kinetics (OER/ORR/HER/UOR/CO2RR) with high efficiency, selectivity, and stability.