Rational Design of Heterogeneous Catalysts for Sustainable Applications

Grantham Scholar Matthew Wigglesworth’s PhD project seeks to improve hydrogen production as an alternative and more sustainable energy solution.

The project

To harness the potential of hydrogen as an environmentally friendly energy source, ongoing research efforts have been dedicated to the development of advanced technologies. In this regard, semiconductor photocatalysts, exemplified by titanium dioxide (TiO2), have emerged as an interesting avenue. These photocatalysts can harness renewable solar energy and use it for the production of hydrogen. Through the utilisation of solar-driven water splitting, semiconductor photocatalysts hold the promise of directly converting sunlight into hydrogen, thereby enabling a renewable and sustainable energy cycle.

However, these conventional photocatalysts present several problems, such as high electron-hole recombination and poor absorption of visible light, which lead to low efficiencies. This project aims at identifying novel photocatalytic materials based on the addition of transition metals to the semiconductor surface, for sustainable production of hydrogen under visible light irradiation. Our vision is to reimagine the conventional TiO2-based photocatalytic system to produce hydrogen through reforming of organic molecules, invoking synergistic coupling of functional materials.


The key objectives of the project are:

(i) Identifying the roles of surface chemistry, including band gap and nature of the active sites, in the efficiency of the photocatalysts.

(ii) Building a robust microkinetic model to predict the behaviour of the reacting system over different photocatalysts and operating conditions, and developing a computational screening approach.

(iii) Evaluating the hydrogen production rate of the engineered photocatalysts.

We will generate a library of photocatalysts by conducting DFT calculations to estimate the band gaps of the catalytic materials and the adsorption energies of co-catalyst species. We will build a detailed microkinetic model to describe the kinetics of hydrogen production over different photocatalysts.

The most promising photocatalysts will be synthesised, characterised and experimentally tested in a batch reactor to evaluate the hydrogen production rate and the conversion of organics under a range of operating conditions.


Dr Sergio Vernuccio

Department of Chemical and Biological Engineering