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Alberto Roldan Martinez

Dr Alberto Roldan Martinez

(he/him)

Senior Lecturer in Catalytic & Computational Chemistry

School of Chemistry

Users
Available for postgraduate supervision

Overview

Dr. Roldan is conducting research to better understand the surface processes that influence heterogeneous catalysis phenomena, which are closely related to environmental remediation and clean energy. To achieve this, his team is using various computational tools to simulate the physical and chemical properties of systems, as well as the reaction mechanisms. By utilizing micro-kinetic models, they can optimize catalyst structures and working conditions, improve yields, select the best catalyst, and control sintering effects. These crucial topics placed him as Catalysis Theme Leader in the Net Zero Innovation Institute at Cardiff University (https://www.cardiff.ac.uk/net-zero-innovation-institute/research).

www.roldan-group.com

Publication

2024

2023

2022

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2016

2015

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2013

2011

2010

2009

2008

Articles

Book sections

Research

His work's primary interest is optimising catalytic processes on heterogeneous systems, extended surfaces or nanoparticles. Mainly, he is interested in the following:

  1. Capture and utilisation of CO2
  2. Renewable and clean energy
  3. Material design, including atomic control manufacturing.
  4. Sintering and coalescence of nanostructures

To understand these aspects, he evaluates the balance between kinetics and thermodynamics, relying on computational technologies to simulate the reactor conditions. These have led to reductions in development costs, shorter time-to-market, and the design and development of more efficient materials. Applying computer methodologies such as ab initio, quantum mechanics/molecular mechanics simulations, or polarisables continuum models provides easy control of the parameters affecting the processes, leading to an atomic-level understanding of the process.

www.roldan-group.com

 

For more information on specific projects available with Dr Alberto Roldan Martinez please review the Catalysis and interfacial science section of our research project themes.

 

Teaching

https://www.roldan-group.com/research-group/biography/teaching

Topics related to Computational Chemistry and Catalysis

Biography

MSc in Experimental Chemistry (2007) at University of Barcelona (Spain)

PhD (Cum laude) in Theoretical and Computational Chemistry (2010) at University Rovira i Virgili (Spain) including the Best Thesis Award in Computational Chemistry.

Research Associate (2010-2012) at University College London

Ramsay Memorial Trust Fellowship (2012-2014) at University College London

Appointed Cardiff University Research Fellow 2015.

Honours and awards

Sustainability – IChemE Global Award 2023 to the NIC3E team, Birmingham (30/11/2023).

 Best PhD Thesis Award in Computational Chemistry. University Rovira i Virgili (06/2011).

Supervisions

My main research focuses on developing new and efficient technology embracing environmental security and a circular economy. Notably, we are interested in:

  1. Clean generation of hydrogen and ammonia

  2. Heterogeneous catalysts design and resilience

  3. Capture and utilisation of CO2

  4. Biomass Conversion

More information in https://www.roldan-group.com/

Current supervision

Max Quayle

Max Quayle

Research student

Jack Warren

Jack Warren

Research student

Alexandre Boucher

Alexandre Boucher

Research student

Past projects

2022/23 - BSc

  • Carbon-Neutral Hydrogen Production: Computational Study of Catalytic Ammonia Cracking
  • Modelled Palladium Interactions on a Silica Support

2022/23 - MSc/MChem

  • A Novel Software to Model the Solvation of Au Nanoparticles Using Multiple Time-Step Molecular Dynamics
  • Computational Investigation of Ammonia Decomposition on Doped Calcium Imide Catalysts for Hydrogen Generation

2021/22 - BSc

  • Chemical Recycling Used in a Circular Economy to Tackle the Plastic Waste Crisis
  • Computational Analysis of the Catalytic and Electronic Properties of Transition Metal Nitrides

2021/22 - MSc/MChem

  • Computational Investigation of CaNH-Supported Single-Atom Metal Catalysts for the Decomposition of Ammonia
  • ...

Contact Details

Email RoldanMartinezA@cardiff.ac.uk
Telephone +44 29208 74356
Campuses Translational Research Hub, Room 3.17, Maindy Road, Cathays, Cardiff, CF24 4HQ
42 Park Place, Cathays, Cardiff, CF10 3BB

Specialisms

  • heterogeneous catalysis
  • Biomass Valorisation
  • circular economy
  • clean energy