Computational materials design of catalytic materials and water filtration membranes

The computational materials group in the school of chemical engineering at UNSW Sydney, led by Dr. Priyank V. Kumar, aims to develop material solutions in the areas of renewable energy, water and health-care through the application of atomistic computational techniques. To achieve this goal, the group actively collaborates with different experimental groups across UNSW and around the globe.

The following are the current research directions of the group. However, novel and creative ideas are always welcome and encouraged.

(i) Plasmonic photocatalysis: Plasmonic nanostructures offer a platform to utilize sunlight to carry out chemical reactions. However, the efficiency and selectivity of such catalysts remain poor. The group uses density functional theory (DFT) and time-dependent DFT (TDDFT) methods to understand these issues and design efficient plasmonic catalysts. Calculations are performed in experimental collaboration with the PARTCAT group at UNSW, led by Prof. Rose Amal.

(ii) Liquid metal-based catalysis: Liquid metals are a family of metals that can be processed and utilized at relatively low temperatures. Our interest in them derives from their unique malleable surfaces that can be used as catalytic media for various chemical reactions, which remains underexplored. Our group uses DFT and ab initio molecular dynamics to study them in close collaboration with the experimental team led by Prof. Kourosh Kalantar-zadeh at UNSW.

(iii) Water-filtration membranes: Membranes based on 2D materials such as graphene oxide have been shown to simultaneously block solutes and allow rapid permeation of water, making them commercially interesting as they can lead to cost savings. Development of such membranes is being pursued in collaboration with the experimental team led by Dr. Rakesh Joshi at UNSW. Ab initio and classical molecular dynamics along with DFT calculations are utilized to study and develop these membranes.

Please contact Dr. Priyank V. Kumar ( to express interest and for further information.