General

Outreach at CCEM: Showcasing Computational Modelling at PROBE

This week, the CCEM Group has had the opportunity of disseminating the wonders of Computational Modelling to the general public in the Trinity PROBE, as part of a series of workshops carried out by the most amazing research groups in our college. With the help of Max, Arantxa and Eric, we revealed the molecular shape of water with an interactive experiment in a giant touch screen, where everyone that came to our stand was able to see, in real-time, how water molecules are oriented in a simple molecular dynamics simulation. This is the first outreach activity that we do in the CCEM Group, and it exceeded our expectations by far. We had a lot of fun, and we cannot wait to do it again next year!

The complete CCEM Group, with our brand new t-shirts!
Arantxa, showcasing our work to students that came to our stand.
Eric explaining our workshop to the viewers in the Trinity Facebook Live stream.
General

We have a new Postdoc at CCEM!

Last year, we had the privilege of hosting Arantxa, an amazing visiting PhD student for 6 months. She did an incredible job at the CCEM Group, and her personality and hard work did not went unnoticed. Because of this, we are immensely happy that Arantxa was awarded an EDGE–Marie Skłodowska-Curie Cofund Postdoctoral Fellowship hosted in our group and in the Amber centre, supervised by Prof. Max García-Melchor from the School of Chemistry and Prof. Mick Morris from the Amber Centre. Therefore, Arantxa will be staying with us for 2 more years! Be prepared to see what she will do in the upcoming months!

Congratulations, Arantxa!

General

Michael Craig awarded IRC PhD Scholarship

After doing an amazing job in his first year as a PhD student in the CCEM Group, Michael Craig was awarded a prestigious IRC PhD Scholarship to continue his PhD with us! This award is targeted to excellent researchers in multiple disciplines, providing outstanding students with the opportunity to direct their own research at the early-career stage. Considering that last year applications for this scholarship had a success rate of 18%, Michael has already shown incredible talent by winning this award and will surely exceed all expectations in the rest of his PhD. Keep tuned to know more about the incredible work that he will carry out in the upcoming months.

Congratulations, Michael!

Michael presenting in the XXXVII Biennial Meeting of the Royal Spanish Society of Chemistry, last year.
Conferences

CCEM is going to the XXXVII Biennial Meeting of…

With around 1,000 participants in the last editions, the Biennial Meeting of Chemistry has become an essential event for the Spanish chemistry community because, in addition to disseminating the most relevant results of the chemical research carried out in this country, it also gives the opportunity to interact with a large number of internationally renowned researchers who will be attending as speakers.

This edition will be attended by 6 plenary speakers and more than 80 top-level guest speakers, who will deal with a wide range of subjects throughout the 22 Symposiums which will take place in parallel sessions during the 5-day conference.

After attending this year’s National Meeting of the American Chemical Society in Orlando, Florida, the members of CCEM are attending the XXXVII Biennial Meeting of the Spanish Royal Society of Chemistry in San Sebastián, the Basque Country. We will be giving a talk and presenting a poster related to two of our most interesting projects. If you want to ask us any questions and know about our research, see you in San Sebastián from the 26th to the 30th of May!

General

We welcome to our group Arantxa Davó!

Following the ever-growing trend of our group, we welcome Arantxa Davó, a visiting 3rd-year PhD student from the group of Prof. Agustín Bueno and Prof. Dolores Lozano (U. Alicante). Her research focuses on developing catalysts for sustainable energy and environmental protection. She has joined our group to complement her experimental research on preferential oxidation of CO with periodic-DFT calculations. We are delighted to have you in our group Arantxa!

General

We welcome Kevin Brennan and Geoffrey Keating to our…

As the blazing sun comes down to Ireland, our group does not stop to grow and this summer we will be at full capacity after the arrival of Geoffrey Keating and Kevin Brennan, two Trinity undergraduate students from Nanoscience, Physics & Chemistry of Advanced Materials (NPCAM) and Chemistry with Molecular Modelling (CMM), respectively. Geoffrey and Kevin will be working in our group on the rational design of metal-organic frameworks for energy applications by means of periodic-DFT methods. If you want to know more about these two brilliant undergraduates, check the group members page.

And stay tuned to be updated on their theoretical results on this fascinating project!

General

The new CCEM website is up and running!

Welcome to our new website! We have put our hearts and souls to create it so we hope you love it as much as we do. If you click on the menu (three lines on the top left of every page), you will find all the pages we have included in this website:

– Home: You can leave this page and go to the homepage by clicking on the CCEM logo or on this menu item. In the homepage, you will find the most recent news, events, and notices highlighted in the slider at the top, and in the Latest News section down below. There is also a Twitter feed you can follow us at, and right below it, a slider that includes some selected links to our academic affiliates and the main Irish funding agencies. Finally, at the bottom of the page, you will find a Contact section that will tell you where to find us and our contact details.
 
– News: In this page, you will be able to read all the news that we periodically publish, filter them by topic or sort them in any order.
 
– Research: Do you want to know more about what do we do? In this page, we explain in some detail our main areas of research.
 
– Publications: This is a page with all the publications of the group, with a live counter of the number of publications, collaborators and received citations to date. You can also access all of the publications on the corresponding journal site by clicking on the table of contents graphics.
 
– Group Members: Do you want to meet the members of the CCEM group? In this page, you can find a list of all current and former group members including their contact details and some relevant information.
 
– Group Pictures: In this page, we occasionally upload cool pictures of the Trinity College campus as well as the various activities we do in our group like travels and excursions.
 
– Open Positions: Do you want to join our group? We will periodically update this page with newly available positions and the details of how to apply to them.
 
– Collaborations: Here you will find all our collaborators around the world that we work with.
 
– Facilities: Go to this page if you want to check out the amazing high-performance computing resources that we have access to.
 
We believe this website shows some of the values that we intend to promote in the CCEM group: the passion for Science, companionship, hard work, and a different approach to catalysis research. Thanks for visiting our website!
General

Our latest collaboration with the SUNCAT Center (Stanford) has…

Our paper, Copper Silver Thin Films with Metastable Miscibility for Oxygen Reduction Electrocatalysis in Alkaline Electrolytes, has just been published in the journal ACS Applied Energy Materials. It has been a pleasure to work with our collaborators at Stanford once again! You can find the abstract of the paper below.

 


Abstract

Increasing the activity of Ag-based catalysts for the oxygen reduction reaction (ORR) is important for improving the performance and economic outlook of alkaline-based fuel cell and metal-air battery technologies. In this work, we prepare CuAg thin films with controllable compositions using electron beam physical vapor deposition. X-ray diffraction analysis indicates that this fabrication route yields metastable miscibility between these two thermodynamically immiscible metals, with the thin films consisting of a Ag-rich and a Cu-rich phase. Electrochemical testing in 0.1 M potassium hydroxide showed significant ORR activity improvements for the CuAg films. On a geometric basis, the most active thin film (Cu70Ag30) demonstrated a 4-fold activity improvement vs pure Ag at 0.8 V vs the reversible hydrogen electrode. Furthermore, enhanced ORR kinetics for Cu-rich (>50 at. % Cu) thin films was demonstrated by a decrease in Tafel slope from 90 mV/dec, a commonly observed value for Ag catalysts, to 45 mV/dec. Surface enrichment of the Ag-rich phase after ORR testing was indicated by X-ray photoelectron spectroscopy and grazing incidence synchrotron X-ray diffraction measurements. By correlating density functional theory with experimental measurements, we postulate that the activity enhancement of the Cu-rich CuAg thin films arises due to the non-equilibrium miscibility of Cu atoms in the Ag-rich phase, which favorably tunes the surface electronic structure and binding energies of reaction species.


General

Our group has been awarded with a Provost’s PhD…


 

Trinity College Dublin has launched this year 40 fully funded PhD positions across a wide variety of disciplines. The 40 Provost’s PhD Project Awards are open to both EU and non-EU candidates and include an annual stipend of €16,000 for four years. These doctoral awards are generously funded through alumni donations and the Trinity’s Commercial Revenue Unit.

We are delighted to announce that our group has been awarded one of these prestigious awards and that we will be recruiting one highly motivated undergraduate student to work with us for the next 4 years. This is a unique opportunity to study in one of the most important universities in the world and located in the heart of Dublin, an ever-growing city. We will be accepting applications until the 31st May. You can find more details of the application process in the Open Positions page.

General

We welcome to our group Pablo Gómez-Orellana!

Today we welcome a new member to the group, Pablo Gómez-Orellana. Pablo is a 3rd year PhD student from the Universitat Autònoma de Barcelona working under the supervision of Prof. Gregori Ujaque and Prof. Agustí Lledós. His doctorate research focuses on the computational modelling of hydroamination reactions catalysed by transition metal complexes.

In addition to his expertise in DFT calculations, Pablo has a good experimental background from his MSc research project at the University of Vigo and the Universidad Complutense de Madrid. Pablo has joined us for three months to work on establishing linear scaling relations for homogeneously catalysed reactions. Welcome to the group, Pablo!