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Akash Hiregange

Mr Akash Hiregange

Teams and roles for Akash Hiregange

Overview

Computational chemistry is a powerful tool for bridging knowledge gaps between theory and experiment, offering insights that are often impossible to capture in the lab alone. By modeling atomic interactions and predicting material behavior, it helps accelerate discovery and deepen our understanding of complex chemical processes.

I am a PhD student in tamm@CCI group with a focus on understanding and improving catalyst materials for Fischer–Tropsch (FT) reaction in collaboration with bp and the University of Manchester. In particular, my research combines use of Density Functional Theory (DFT) and Machine Learned (ML) force fields to simulate the properties of Mn-promoted cobalt-based catalysts for FT reaction. The FT reaction plays a key role in our goals to achieve Net Zero emissions, offering a sustainable route to synthesize liquid fuels from bio-wastes and municipal solid wastes. 

Beyond my PhD research, my aspirations extend to enhancing my mathematical and programming skills, particularly in the context of developing simulation methods for common software tools used in materials modeling. I currently use the following software packages and aim to contribute to some of them in the future. 

 

 

Research

Insights into stability and phase transition of cobalt oxide nanoparticles for Fischer-Tropsch catalysts

The use of transition metal catalysts in Fischer-Tropsch reaction, involving the conversion of syngas to liquid hydrocarbons, is crucial in producing sustainable hydrocarbon fuels.[1] Cobalt-based metal oxides, dispersed on titania (TiO2) support, have proven to be highly effective precursors of metallic catalysts in FT synthesis, with Mn promoters enhancing the selectivity.[1] The addition of Mn reduces the nanoparticle size, enhances cobalt oxide dispersion across the support, and induces a phase tranisition from spinel Co3O4 to rock salt (RS) CoO, indicating tranisiton metal interactions between Co, Mn and Ti. The improved disperison in then manifested into the metallic Co catalyst after reduction, resulting in higher selectivity.[2] However, the nature of the interactions driving the phase transition of cobalt oxide in the catalyst precursor from spinel to rock salt remains unknown.

Surface energy calculations show that the (311) and (331) facets of CoO, and the (100) and (111) facets of Co3O4 were most stable. The predicted morphologies were enclosed by the most stable facets. Considering the bulk contribution, in addition to surface energies, the analysis with the Barnard-Zapol [3] model reveals that the phase transition between RS CoO and Co3O4 occurs at a critical size of ~3.6 nm. Notably, CoO proves to be more stable for particle sizes less than 3.6 nm, whereas the spinel Co3O4 is stable for particles larger than 3.6 nm, in good agreement with experiments. The study widens the opportunity of using DFT to further understand the metal support interaction (Co-Mn-TiO2) interactions and assist in designing the next generation of FT catalysts.

References

1. J. Paterson, M. Peacock, R. Purves, R. Partington, K. Sullivan, G. Sunley, J. Wilson. ChemCatChem. 10(22), 5154-5163, (2018).

2. Lindley, Matthew, Pavel Stishenko, James WM Crawley, Fred Tinkamanyire, Matthew Smith, James Paterson, Mark Peacock et al. ACS catalysis 14, no. 14, 10648-10657, (2024).

3.  A. Barnard, P. Zapol. Journal of Chemical Physics, 121(9), 4276-4283, (2004).

 

Biography

M.Sc Chemistry - Indian Institute of Technology - Madras, India (2020-2022)

PhD - Cardiff University, UK (2022-2026)

 

Honours and awards

Principal Avasare Gold medalist (2020) - Top of the class in my undergraduate course.

Part of the team that bagged silver medal during the NQCC Quantum Computing Hackathon 2024 (Warwick University).

Poster prize winner at the CCI conference 2025.

 

 

Speaking engagements

  • Computation for Applied Catalysis (CAC) meeting 2025 - University of Leeds
  • FHI-aims users and developers meeting 2024 - Warwick University
  • Materials Chemistry Consortium annual conference 2024 - Daresbury Laboratory
  • Computational Molecular Science (CMS) conference 2024 - Warwick University
  • bp-ICAM annual conference 2024 - Manchester

Contact Details

Email HiregangeA@cardiff.ac.uk

Campuses Translational Research Hub, Room 0.05, Maindy Road, Cathays, Cardiff, CF24 4HQ

Research themes

Specialisms

  • Condensed matter modelling and density functional theory
  • Machine learning
  • Quantum computing
  • Theoretical quantum chemistry