Computational investigation of photocatalysts for water treatment applications

Grantham Scholar Manasi Mulay’s research looks at advanced water treatment techniques for pollution using computational chemistry.

On being a Grantham Scholar

Jana Green provided admin support for my PhD training. Her friendly and ready to help attitude is appreciable. She has always been just an email away to resolve the queries. Claire Moran gave editing support for the blogs that I wrote for the Grantham centre website. Claire ensured jargon-free writing for communicating the science to the non-expert audience. Deborah Beck ensured our wellbeing, made sure we are completing our training within the timeframe and signposted any relevant activities that may be useful for our career interests.”

The project

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.


Using chemistry to treat water micropollutants: Manasi Mulay. Manasi’s latest paper reveals how to better use chemistry to treat water micropollutants. Called ‘micro’ because they occur in small concentrations, these pollutants nevertheless have serious negative impacts – such as antimicrobial resistance. In order to better understand Manasi’s paper we spoke to her about her research and what it means for water pollution.

In 2021, Manasi and 6 other Grantham Scholars went to COP26 as official observers for the University of Sheffield. Before COP we spoke to each of them about their hopes and fears for this pivotal event.

Manasi was a member of the Grantham Centre’s Green Impact team. Manasi came up with the name ‘Sustainable Harvest Empowering Future Food Yield’ (SHEFF-Yield) for this project. Plus Manasi assisted in the project’s vision-mission statement, suggested speakers and topics for webinars, and added resources and recipes to the webpage.  SHEFF-Yield’s aim was to create awareness in Sheffield about locally grown food. The team won a gold award for this project.

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.

In May 2019, Manasi co-organised a public event: ‘Sustainable palm oil: utopia or reality’ as a part of Sheffield’s Festival of Debate.

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

Interviews and news

Award for women in engineering goes to Sheffield chemistry researcher.

Finding sustainable solutions to environmental problems.

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

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


In 2020, Manasi was awarded the Lady Engineer Award by the Institution of Engineers. Engineer’s Day is celebrated annually to mark the birth of pioneering engineer Sir M. Visvesvaraya, who made key contributions in water engineering, specifically flood protection of cities. Read: INDIAN PHD STUDENT FROM SHEFFIELD UNIVERSITY, MANASI MULAY RECEIVES WOMEN IN ENGINEERING AWARD.

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


Ocean-based solutions for a sustainable future by Manasi Mulay. Manasi Mulay sets out how ocean-based solutions could lead to a sustainable future. She considers ocean-based food, energy and transport, and how each of them relate to the UN’s Sustainable Development Goals.

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

Lockdown in the Janus 2020: new normal or back to basics? Grantham Scholar Manasi Mulay spent lockdown in her virtual library, swapping the lab for her kitchen and learning how to make paper birds. In this blog written at the end of June 2020, she reflects on the dual nature of lockdown, and hopes for a better new normal at the end of it. 

Carbon, candles and more: how candle soot became a wonder – Manasi Mulay. Grantham Scholar Manasi Mulay how candle soot can be used for everything from self-cleaning materials to cell phone batteries. 

Manasi Mulay’s publications

Manasi R. Mulay & Natalia Martsinovich (2023) Interaction of organic pollutants with TiO2: a density functional theory study of carboxylic acids on the anatase (101) surface, Molecular Physics, DOI: 10.1080/00268976.2023.2165981

Mulay M.R., Martsinovich N. (2022) Water Pollution and Advanced Water Treatment Technologies. In: Brears R. (eds) The Palgrave Encyclopedia of Urban and Regional Futures. Palgrave Macmillan, Cham.

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