I currently lead the Computational Catalysis and Energy Materials (CCEM) Group and I am one of the youngest Principal Investigators of the second phase of the AMBER (Advanced Materials and BioEngineering Research) Centre funded by Science Foundation Ireland.
My research group interests revolve around the use of advanced quantum mechanics methods and artificial intelligence to understand, improve, and rationally design homogeneous and heterogeneous (electro)catalysts for sustainable energy and relevant industrial processes. Our research efforts span across four main different areas: 1. Electrocatalysts for Sustainable Energy 2. Two-dimensional Materials for Catalysis 3. Metal Oxides Catalysis 4. Homogeneous Catalysis
Most of our computational studies are conducted in close collaboration with leading experimental groups from worldwide research institutions to support our theoretical predictions. Altogether, these collaborations have led to several breakthroughs which have resulted in the publication, in the last 4 years, of 20 research articles in the top journals Science, Nature Energy, Nature Communications, and Small, as well as one patent. Some of these breakthroughs are:
. The design a gold-supported cerium-doped nickel oxide as one of the most highly efficient oxygen evolution electrocatalysts known to date (Nat. Energ. 2016, 1, 16053). This work has received to date 225 citations and has been featured by Thomson Reuters as 'Hot Paper' for being top 0.1% of their academic field, as well as in several international media.
. Guiding the discovery of a precious metal-free water oxidation electrocatalyst with a record performance (Science, 2016, 352, 333). This work has received to date over 800 citations and has been featured by Thomson Reuters as 'Hot Paper'.
. Understanding the mechanistic details of the water dissociation and oxidation reactions on gold-supported cobalt nanoislands (Nat. Commun. 2017, 8, 14169). This work has received to date 58 citations.
. Rationalising the origin of up to a four-fold enhancement of the equilibrium oxygen storage capacity of ceria under both compressive and tensile strain (Nat. Commun. 2017, 8, 15360). This work has received to date 41 citations and has been featured by the U.S. DOE, Silicon Republic, Newswise, Science Daily, Phys.org, and Cemag.us.
. Establishing linear scaling relations for molecular oxygen evolution catalysts and set the guidelines for the accelerated rational design of novel and cost-effective complexes exhibiting a near-zero overpotential (Nat. Commun. 2019, 10, 4993). This work has been featured in Phys.org, Trinity News, Silicon Republic, Nat. Commun. Editors' Highlights, Inverse, Hydrogen Fuel News, Nature World News, Chemistry World, and Azo Clean Tech.
. Developing CO2 electrolysers with an improved lifetime by identifying a mechanistic route to inhibiting carbon build-up in ceria-based electrodes (Nat. Energ. 2019, 4, 846).
Further details can be found below and in the CCEM group website: www.ccem-group.com