Led by:

Led by:

Welcome to our website!

Welcome to the Computational Catalysis and Energy Materials Website!

Prof. Max García-Melchor

Associate Prof. Max García-Melchor

Welcome to the CCEM group!
Led by:
Assist. Prof.
Max García-Melchor

γ-Agostic Interactions in (MesCCC)Fe-Mes(L) Complexes

γ-Agostic Interactions in (MesCCC)Fe-Mes(L) Complexes

γ-Agostic Interactions in (MesCCC)Fe-Mes(L) Complexes

Najera, D. C.; Peñas-Defrutos, M. N.; *García-Melchor, M.; *Fout , A. R. 2022, Chem. Commun. DOI: 10.1039/D2CC03260K

Check out our latest paper published in Chem. Commun.!

Check out our latest paper in collaboration with Prof. Fout's group published in Chem. Commun.!

Check out our latest paper in collaboration with Prof. Fout's group published in Chem. Commun.!

Check Max's Activity Article with Prof. Huabin Zhang (KAUST) published in Chem Catalysis!

Rational design of water oxidation
catalysts informed by comp.
and exp. investigations

Check Max's Activity Article with Prof. Huabin Zhang (KAUST) published in Chem Catalysis!

Rational design of water oxidation
catalysts informed by comp.
and exp. investigations

We are actively involved in the M.Sc. in Energy Science offered at​ Trinity College Dublin.

Interrogating the oxygen
evolution reaction
mechanism at the
atomic scale

We are actively involved in the M.Sc. in Energy Science offered at​ Trinity College Dublin.

Prof. Max García-Melchor

We are actively involved in the M.Sc. in Energy Science offered at​ Trinity College Dublin.

Prof. Huabin Zhang

Reaction descriptors for the oxygen evolution reaction: Recent advances, challenges and opportunities

Craig, M. J.; García-Melchor, M. Curr. Opin. Electrochem. 2022, 101044

Check out our latest paper published in Curr. Opin. Electrochem. !

Check out our latest paper published in Curr. Opin. Electrochem. !

Check out our latest paper published in Curr. Opin. Electrochem. !

Secondary Coordination Sphere Influences the Formation of Fe(III)-O or Fe(III)-OH in Nitrite Reduction: A Synthetic and Computational Study

Park, Y. J.; Peñas-DeFrutos, N. M.; Drummond, M. J.; Gordon, Z.; Kelly, O. R.; Garvey,I. J.; Gullett, K. L.; García-Melchor, M.; Fout, A. R.; Inorg. Chem. 2022, 61, 8182–8192

Check out our latest collaboration with Prof. Fout's group in Inorganic Chemistry !

Check out our latest collaboration with the group of Prof. Fout in Inorganic Chemistry !

Check out our latest collaboration with the group of Prof. Fout in Inorganic Chemistry!

Do you want to join our group?
We have 1 PhD and 1 Postdoc positions available!
Do you want to join our group?
We have 1 PhD and 1 Postdoc positions available!

We are actively involved in the M.Sc. in Energy Science offered at​ Trinity College Dublin.

The CCEM Group is actively involved in the international taught M.Sc. in Energy Science offered at​ Trinity College Dublin.

We are actively involved in the international M.Sc. in Energy Science offered at​ Trinity College Dublin.

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Research Overview

 

Electrocatalysts for Sustainable Energy

One of the main driving forces in our group is the urgent need of finding low-cost materials to fill the gap between energy supply and demand with clean, reliable, and inexpensive energy. To achieve this major challenge in a reasonable amount of time, we employ advanced computational methods to understand electrocatalytic reactions for energy storage and conversion at the atomic scale. With this knowledge we then try to improve the catalytic performance of the electrode materials.
 

2D-Materials for Catalysis


Another highly active area of research in our group is that devoted to the modelling of 2D-materials as potential cost-effective catalysts for various industrial processes. Some of these reactions can be conducted both under thermal or electrochemical conditions. In these cases, we explore both options to predict which one provides the best catalytic activity and selectivity (if applicable), as well as the optimal experimental conditions.
 

Metal Oxides Catalysis


Transition metal oxides (TMOs) have been shown to effectively promote a wide variety of catalytic reactions, and hence, they are at the very heart of our research agenda. In addition to our investigations on TMOs as potential electrocatalysts for sustainable energy, our group is very interested in the modelling of chemical reactions catalysed by TMOs under thermal conditions. Again, our research in this area aims to provide a unique atomic description of these complex processes to eventually design TMOs materials with an enhanced performance.
 

Homogeneous Catalysis


One of the things that make our group unique is the fact that we have the expertise and know-how of modelling reactions catalysed by both solid surfaces and transition metal complexes. For the latter, we have considerable experience in the elucidation of reaction mechanisms and the theoretical description of the electronic structure of key reaction intermediates and transition states in industry-relevant processes.
 
 



Latest News



18th July 2022

Felix and Cian join the CCEM Team!

General, Group Members

This summer we have the privilege of welcoming not one, but two PhD students to the CCEM group! Cian and Felix will be working with us over the summer as Research Assistants, and in September they will officially start as PhD students. C...

18th July 2022

Building Connections in KAUST!

General, Miscellaneous

For us academics, the summer is an important time to fully commit ourselves to research and building collaborations across the scientific community. In the spirit of this, Max has been granted a Visiting Professorship to work at the King...

21st January 2022

The New Year and Internships!

Group Members, Miscellaneous

The CCEM group has hosted several visiting PhD, MSC and undergraduate students over the past 5 years, but we’ve never sent any of our members abroad. As of 2022 however, that’s all changed! Both Michael and Kevin have gone abroad to ...

17th September 2021

We have Open Positions available!

General

The CCEM group has room for more people! We have PhD positions available for two enthusiastic and hard working people. These PhD students will perform exciting and cutting edge research in the field of green hydrogen production as part o...

17th September 2021

Welcome Manting to the CCEM Group!

General, Group Members

It’s that time of year again where someone new joins our research group! Since 2017, the CCEM group has been steadily growing. As of then, we have had 6 full time positions and many undergraduate, masters and visiting PhD students. This ...

30th September 2020

Anna joins the CCEM Group!

General, Group Members

The CCEM group has grown so quickly since 2017 when Eric joined. He was followed a year later by Michael, and then by Arantxa and Kevin in 2019. This September, we are delighted to announce and welcome Anna Ciotti as a new PhD student! A...


 


Twitter Feed



4 days ago

Welcome! First day in the office for our newest PhD student 👏🥳👏Timo's research will revolve around the accelerated design of hybrid materials for green hydrogen production by combining DFT methods and ML! Very excit...

2 weeks ago

Some photos from the conference! Thank you to all the organisers for this very nice conference! We had a great time there !👏👏👏



 



External Links

 

 


 



Contact Us

 

 
CCEM Logo

Address: Lloyd Institute
Trinity College Dublin
College Green
Dublin 2, Ireland
Phone: (+353) 01 896 8485
E-mail: garciamm@tcd.ie
: @CCEM_Group




© CCEM 2019