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.


In 2021, Manasi and a group of Grantham Scholars will be going to COP26 in Glasgow. You can find a full list of those going here.

Manasi was a team member of the Grantham Centre’s Green Impact Project. Manasi came up with the name ‘Sustainable Harvest Empowering Future Food Yield’ (acronym ‘SHEFF-Yield’) for this project. Manasi also assisted the team-leader Jana in writing the project’s vision-mission statement, suggesting potential speakers and topics for the webinars, inviting blogs, adding useful reading resources and sustainable recipes to the webpage. 

The aim of this SHEFF-Yield was to create awareness in Sheffield about how to grow your own food. Another aspect was to create 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. The team won a gold award for this project.

Manasi co-organised a public event: ‘Sustainable palm oil: utopia or reality’ in May 2019 as a part of Sheffield’s festival of debate with other colleagues from Grantham Centre.

Manasi was a PhD representative and a member in the Department of Chemistry’s Equality diversity and inclusion (ED&I) committee for the academic year 2019-2020. Manasi created the social media presence of the department’s ED&I committee via twitter and promoted the department’s efforts towards ED&I. The committee’s efforts were recognised by Athena Swan silver award in the year 2019-20. 

Manasi co-organised a public event ‘IUPAC’s Global women’s breakfast’ in Feb 2020 at the department of chemistry to promote diversity in STEM

Interviews and news

Award for women in engineering goes to Sheffield chemistry researcher

Finding sustainable solutions to environmental problems | Materials Science and Engineering | The University of Sheffield

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

Manasi R. Mulay – 46 Questions ( Humanizing Science by Highlighting Those That Do It


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 who made key contributions in water engineering, specifically flood protection of cities.

Manasi won a poster prize at IUPAC’s global women breakfast at University of Sheffield in February 2020

Manasi won 3rd prize for her PhD poster on ‘Interaction of anatase with water pollutants’ at SynBIM symposium at University of Manchester in January 2020


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. She re-discovered the significance of self-care in a researcher’s life. Read her reflections on this time.

You can read Manasi’s sci-comm blog about her favourite element carbon and candle soot here.


Mulay M.R., Martsinovich N. (2021) TiO2 Photocatalysts for Degradation of Micropollutants in Water. In: Leal Filho W., Azul A.M., Brandli L., Lange Salvia A., Wall T. (eds) Clean Water and Sanitation. Encyclopedia of the UN Sustainable Development Goals. Springer, Cham.

Mulay Manasi R., et al. “Candle soot: Journey from a pollutant to a functional material.” Carbon 144 (2019): 684-712.

New density-functional approximations and beyond: general discussion.” Faraday Discussions (2020).

New approaches to study excited states in density functional theory: general discussion.” Faraday Discussions (2020).

Challenges for large scale simulation: general discussion.” Faraday Discussions (2020).

Read Manasi’s previous research experience here: Manasi R. Mulay




Professor Siddharth V Patwardhan

Department of Chemical and Biological Engineering