Rational Design of Materials for Energy Applications usingComputational Methods

About this project

Project description

In search for a sustainable supply of energy, development of green and renewable processes is desirable for mitigating climate change. Towards fulfilling this goal, design of nanoscale materials with desirable level of catalytic and/or electrocatalytic properties, essentially holds the key to success. In this proposal, a bottom-up approach is adopted, wherein quantum mechanical ab initio density functional theory (DFT) simulations of reactions occurring on the material surface are guiding the rational design of the materials. Classical molecular dynamics (MD) simulations are further applied to dictate material design with desired functionalities. Overall, the ab initio level theory and classical molecular simulations provide us a mechanistic insight into the reaction, which in-turn offers us an opportunity to engineer the material itself. This is often implemented in experiments by changing the material surface, morphology and the characteristic length scales. The project proposal aims to identify well-defined materials for energy and catalytic applications.


  1. Materials for energy and catalytic applications with desired functionalities.
  2. Understanding on reaction mechanisms, active sites and reactivity of the material.
  3. Principles for materials design, structure-function relationships.
  4. Development of theoretical methods and protocols for material design.

Information for applicants

Essential capabilities

Strong undergraduate background in science or engineering; Excellent analytical skills; Ability to work in a team; Self-motivated; Excellent written English; Interest in computational screening of materials.

Desireable capabilities

Some computational experience; Communication skills, CSIR/JRF fellow (for i-student).

Expected qualifications (Course/Degrees etc.)

BSc or B.Eng. with majors in Chemistry, Chemical Engineering, Material Science, Physics or related areas. M.Tech degree (for i-student) or M.Sc. degree with CSIR/JRF fellowship. B.Tech degree (preferably from IITs, NITs and other reputed institutes). BSc (Hons 1) or equivalent (for q-student).

Candidate Discipline

Chemistry, Chemical Engineering, Physics, Material Science and Engineering, Nanotechnology.

Project supervisors

Principal supervisors

UQ Supervisor

Professor Debra Bernhardt

Australian Institute for Bioengineering and Nanotechnology (AIBN)
IITD Supervisor

Associate Professor M. Ali Haider

Department of Chemical Engineering