Computational investigation of photocatalysts for water treatment applications

Manasi Mulay

Water pollution from industry, farming and human sanitation is an acute problem. Biological and organic pollutants, in particular dyes, pharmaceuticals pose severe hazards to humans and to the environment. Advanced oxidation methods such as photocatalysis destroy molecular pollutants rather than extracting them from water. Thus, these methods prove to be more effective than the conventional water treatment techniques. Photocatalytic degradation process includes key processes such as adsorption of pollutants on a photocatalyst surface, light absorption and formation of reactive oxygen species (ROS).

Using computational chemistry approach we propose to analyse interactions of organic pollutants with titanium dioxide photocatalysts, investigate dynamics of ROS on the photocatalyst surface in water and study surface modification of photocatalysts for improved light absorption. This will be achieved by theoretical/computational chemistry calculations using quantum mechanics approach based methods such as density functional theory (DFT) and ab initio molecular dynamics.

Outreach and impact

Manasi at Women in Engineering society’s desk on University open day with Emma Williams and Aditi Reddy. Photo by Georgia Englezou

Manasi is a team member of the Grantham Centre’s Green Impact Project. The aim of this project is to create awareness in Sheffield about HOW to grow your own food. Another aspect is creating awareness about WHY locally grown food is essential for a low carbon footprint and its positive impact on the public health and environment. Find out more about SHEFF-Yield.

Manasi has put together a few tips that you might find useful for your confirmation review viva. Read: Crack your confirmation review viva like a pro!

During lockdown Manasi worked from home in her virtual library. There she rediscovered a love of cooking learned how to make paper flowers. Read her reflections on this time.

Read an interview with Manasi about her experiences as a woman in STEM and her love of science – Women in STEM: Manasi

Read Manasi’s on-going blog here: Manasi R. Mulay

Manasi is an author of a review paper about candle soot. You can read the paper here.

And you can read Manasi’s blog about candle soot here.


Manasi was awarded the Lady Engineer Award on 15th Sept by the Institution of Engineers. This award was presented to mark the 53rd Engineer’s Day in India. Engineer’s Day is celebrated annually to mark the birth anniversary of pioneering engineer Sir M. Visvesvaraya, made key contributions in water engineering, specifically flood protection of cities.





Professor Siddharth V Patwardhan

Department of Chemical and Biological Engineering