Computational Materials Design Hub
Welcome to CompuMat!
New Horizons in Material & Physical Chemistry Science
CompuMat research is focused on the study of materials using first-principles calculations. Our field of interest is Catalysis and the design of heterogeneous (photo)catalysts. Capture and usage of CO2 through processes heterogeneously catalyzed and the generation of H2 using photoactive nanostructures derived from TiO2 are the main research line developed in CompuMat.
LATEST NEWS
06.08.2024 Congratulations Miguerl Recio for implementing a new approach to the ab initio atomistic thermodynamics for treating the solids at nanoscale.
10.07.2024 Jean Carlos joins to CompuMat to investigate the Hydrogen Evolution Reaction (HER) on single-atom catalysts based on MXenes.
01.07.2024 RES time, almost 800 khours in two projects to investigate the methanation of CO on metal surfaces and to analyze NAMD in titania systems. Enjoy David and Miguel!!
01.02.2024 Néstor starts his short-stay with Gianfranco Pacchioni at University of Milano Bicocca.
LATEST PUBLICATIONS
Miguel Recio-Poo, Ángel Morales-García*, F. Illas, S. T. Bromley. Size-Dependent Ab Initio Atomistic Thermodynamics from Cluster to Bulk: Application to Hydration of Titania Nanoparticles. J. Phys. Chem. Lett. 2024, 15, 8240-8247 (LInk)
M. Keyhanian, Néstor García-Romeral, Ángel Morales-García*, F, Viñes, F. Illas. First Principles Modeling on Composites Involving TiO2 clusters supported on M2C MXenes. Phys. Chem. Chem. Phys. 2024 (Link) Accepted PCCP 2023 EMERGING INVESTIGATORS
M. Ould-Mohamed, T. Ouahrani, R. Boufatah, Ángel Morales-García, R. Franco, M. Badawi, D. Errandonea. Janus ScYCBr2 MXene as a Promising Thermoelectric Material. ACS Applied Energy Mater. 2024 (Link) Accepted
Miguel Recio-Poo, Ángel Morales-García*, F. Illas, S. T. Bromley. Tuning Electronic Levels in Photoactive Hydroxylated Titania Nanosystems: Combining the Ligand Dipole Effect and Quantum Confinement. Nanoscale 2024, 16, 8975-8985 (Link)